1*>>>>>> Combined CHARMM All-Hydrogen Parameter File for <<<<<<<<< 2*>>>>>>>>> CHARMM22 Proteins and CHARMM27 Lipids <<<<<<<<<< 3*from 4*>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<<< 5*>>>>>>>>>>>>>>>>>>>>>> August 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 6*>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< 7*>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< 8*and 9* \\\\\\\ CHARMM27 All-Hydrogen Lipid Parameter File /////// 10* \\\\\\\\\\\\\\\\\\ Developmental ///////////////////////// 11* Alexander D. MacKerell Jr. 12* August 1999 13* All comments to ADM jr. email:alex,mmiris.ab.umd.edu 14* telephone: 410-706-7442 15* 16 17! references 18! 19!PROTEINS 20! 21!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; 22!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; 23!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, 24!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, 25!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; 26!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom 27!empirical potential for molecular modeling and dynamics Studies of 28!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. 29! 30!PHOSPHOTYROSINE 31! 32!Feng, M.-H., Philippopoulos, M., MacKerell, Jr., A.D. and Lim, C. 33!Structural Characterization of the Phosphotyrosine Binding Region of a 34!High-Affinity aSH2 Domain-Phosphopeptide Complex by Molecular Dynamics 35!Simulation and Chemical Shift Calculations. Journal of the American 36!Chemical Society, 1996, 118: 11265-11277. 37! 38!IONS (see lipid and nucleic acid topology and parameter files for 39!additional ions 40! 41!ZINC 42! 43!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and 44!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: 45!Structure, Function, and Genetics 23:12-31 (1995) 46! 47! 48!LIPIDS 49! 50!Feller, S. and MacKerell, Jr., A.D. manuscript in preparation 51! 52!and 53! 54!Schlenkrich, M., Brickmann, J., MacKerell, Jr., A.D., and Karplus, M. 55!Empirical Potential Energy Function for Phospholipids: Criteria for 56!Parameter Optimization and Applications, in "Biological Membranes: A 57!Molecular Perspective from Computation and Experiment," K.M. Merz and 58!B. Roux, Eds. Birkhauser, Boston, 1996, pp 31-81. 59! 60!new ALKANES 61! 62!Yin, D. and MacKerell, Jr. A.D. Combined Ab initio/Empirical Approach 63!for the Optimization of Lennard-Jones Parameters. Journal of 64!Computational Chemistry, 1998, 19: 334-338. 65! 66!ALKENES 67! 68!Feller, S.E., Yin, D., Pastor, R.W., and MacKerell, Jr., A.D., 69!Molecular Dynamics Simulation of Unsaturated Lipids at Low Hydration: 70!Parameterization and Comparison with Diffraction Studies. Biophysical 71!Journal, 73:2269-2279, 1997. 72! 73!new PHOSPHATE 74! 75!MacKerell, Jr., A.D. Influence of Water and Sodium on the Energetics 76!of Dimethylphosphate and its Implications For DNA Structure, Journal 77!de Chimie Physique, 1997, 94: 1436-1447. 78! 79!IONS 80! 81!all ions from Roux and coworkers 82! 83!Sodium 84! 85!Beglov, D. and Roux, B., Finite Representation of an Infinite 86!Bulk System: Solvent Boundary Potential for Computer Simulations, 87!Journal of Chemical Physics, 1994, 100: 9050-9063 88! 89 90BONDS 91! 92!V(bond) = Kb(b - b0)**2 93! 94!Kb: kcal/mole/A**2 95!b0: A 96! 97!atom type Kb b0 98! 99C C 600.000 1.3350 ! ALLOW ARO HEM 100 ! Heme vinyl substituent (KK, from propene (JCS)) 101CA CA 305.000 1.3750 ! ALLOW ARO 102 ! benzene, JES 8/25/89 103CE1 CE1 440.000 1.3400 ! 104! for butene; from propene, yin/adm jr., 12/95 105CE1 CE2 500.000 1.3420 ! 106! for propene, yin/adm jr., 12/95 107CE1 CT2 365.000 1.5020 ! 108! for butene; from propene, yin/adm jr., 12/95 109CE1 CT3 383.000 1.5040 ! 110! for butene, yin/adm jr., 12/95 111CE2 CE2 510.000 1.3300 ! 112! for ethene, yin/adm jr., 12/95 113CP1 C 250.000 1.4900 ! ALLOW PRO 114 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 115CP1 CC 250.000 1.4900 ! ALLOW PRO 116 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 117CP1 CD 200.000 1.4900 ! ALLOW PRO 118 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 119CP2 CP1 222.500 1.5270 ! ALLOW PRO 120 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 121CP2 CP2 222.500 1.5370 ! ALLOW PRO 122 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 123CP3 CP2 222.500 1.5370 ! ALLOW PRO 124 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 125CPB C 450.000 1.3800 ! ALLOW HEM 126 ! Heme (6-liganded): substituents (KK 05/13/91) 127CPB CPA 299.800 1.4432 ! ALLOW HEM 128 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 129CPB CPB 340.700 1.3464 ! ALLOW HEM 130 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 131CPH1 CPH1 410.000 1.3600 ! ALLOW ARO 132 ! histidine, adm jr., 6/27/90 133CPM CPA 360.000 1.3716 ! ALLOW HEM 134 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 135CPT CA 305.000 1.3680 ! ALLOW ARO 136 ! adm jr., 12/30/91, for jwk 137CPT CPT 360.000 1.4000 ! ALLOW ARO 138 !adm jr., 12/30/91, for jwk 139CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 140 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 141CT1 CC 200.000 1.5220 ! ALLOW POL 142 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 143CT1 CD 200.000 1.5220 ! ALLOW POL 144 ! adm jr. 5/02/91, acetic acid pure solvent 145CT1 CT1 222.500 1.5000 ! ALLOW ALI 146 ! alkane update, adm jr., 3/2/92 147CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 148 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 149CT2 CA 230.000 1.4900 ! ALLOW ALI ARO 150 ! phe,tyr, JES 8/25/89 151CT2 CC 200.000 1.5220 ! ALLOW POL 152 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 153CT2 CD 200.000 1.5220 ! ALLOW POL 154 ! adm jr. 5/02/91, acetic acid pure solvent 155CT2 CPB 230.000 1.4900 ! ALLOW HEM 156 ! Heme (6-liganded): substituents (KK 05/13/91) 157CT2 CPH1 229.630 1.5000 ! ALLOW ARO 158 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 159CT2 CT1 222.500 1.5380 ! ALLOW ALI 160 ! alkane update, adm jr., 3/2/92 161CT2 CT2 222.500 1.5300 ! ALLOW ALI 162 ! alkane update, adm jr., 3/2/92 163CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO 164 ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91) 165CT3 CA 230.000 1.4900 ! ALLOW ALI ARO 166 ! toluene, adm jr. 3/7/92 167CT3 CC 200.000 1.5220 ! ALLOW POL 168 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 169CT3 CD 200.000 1.5220 ! ALLOW POL 170 ! adm jr. 5/02/91, acetic acid pure solvent 171CT3 CPB 230.000 1.4900 ! ALLOW HEM 172 ! Heme (6-liganded): substituents (KK 05/13/91) 173CT3 CPH1 229.630 1.5000 ! ALLOW ARO 174 ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals 175CT3 CS 190.000 1.5310 ! ALLOW SUL 176 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 177CT3 CT1 222.500 1.5380 ! ALLOW ALI 178 ! alkane update, adm jr., 3/2/92 179CT3 CT2 222.500 1.5280 ! ALLOW ALI 180 ! alkane update, adm jr., 3/2/92 181CT3 CT3 222.500 1.5300 ! ALLOW ALI 182 ! alkane update, adm jr., 3/2/92 183CY CA 350.000 1.3650 ! ALLOW ARO 184 !adm jr., 5/08/91, indole CCDB structure search 185CY CPT 350.000 1.4400 ! ALLOW ARO 186 !adm jr., 12/30/91, for jwk 187CY CT2 230.000 1.5100 ! ALLOW ARO 188 !JWK Kb from alkane freq.. b0 from TRP crystal 189FE CM 258.000 1.9000 ! ALLOW HEM 190 ! Heme (6-liganded): CO ligand (KK 05/13/91) 191FE CPM 0.000 3.3814 ! ALLOW HEM 192 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 193H CD 330.000 1.1100 ! ALLOW PEP POL ARO 194 ! adm jr. 5/02/91, acetic acid pure solvent 195HA C 330.000 1.1000 ! ALLOW ARO HEM 196 ! Heme vinyl substituent (KK, from propene (JCS)) 197HA CA 340.000 1.0830 ! ALLOW ARO 198 ! trp, adm jr., 10/02/89 199HA CC 317.130 1.1000 ! ALLOW POL 200 ! adm jr., 5/13/91, formamide geometry and vibrations 201HA CP2 309.000 1.1110 ! ALLOW PRO 202 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 203HA CP3 309.000 1.1110 ! ALLOW PRO 204 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 205HA CPM 367.600 1.0900 ! ALLOW HEM 206 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 207HA CS 300.000 1.1110 ! ALLOW SUL 208 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 209HA CT1 309.000 1.1110 ! ALLOW ALI 210 ! alkane update, adm jr., 3/2/92 211HA CT2 309.000 1.1110 ! ALLOW ALI 212 ! alkane update, adm jr., 3/2/92 213HA CT3 322.000 1.1110 ! ALLOW ALI 214 ! alkane update, adm jr., 3/2/92 215HA CY 330.000 1.0800 ! ALLOW ARO 216 ! JWK 05/14/91 new r0 from indole 217HE1 CE1 360.500 1.1000 ! 218! for propene, yin/adm jr., 12/95 219HE2 CE2 365.000 1.1000 ! 220! for ethene, yin/adm jr., 12/95 221HB CP1 330.000 1.0800 ! ALLOW PRO 222 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 223HB CT1 330.000 1.0800 ! ALLOW PEP 224 ! Alanine Dipeptide ab initio calc's (LK) 225HB CT2 330.000 1.0800 ! ALLOW PEP 226 ! Alanine Dipeptide ab initio calc's (LK) 227HB CT3 330.000 1.0800 ! ALLOW PEP 228 ! Alanine Dipeptide ab initio calc's (LK) 229HP CA 340.000 1.0800 ! ALLOW ARO 230 ! phe,tyr JES 8/25/89 231HP CY 350.000 1.0800 ! ALLOW ARO 232 !adm jr., 12/30/91, for jwk 233HR1 CPH1 375.000 1.0830 ! ALLOW ARO 234 ! his, adm jr., 6/27/90 235HR1 CPH2 340.000 1.0900 ! ALLOW ARO 236 ! his, adm jr., 6/28/29 237HR2 CPH2 333.000 1.0700 ! ALLOW ARO 238 ! his, adm jr., 6/27/90 239HR3 CPH1 365.000 1.0830 ! ALLOW ARO 240 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 241HT HT 0.000 1.5139 ! ALLOW WAT 242 ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM) 243N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO 244 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 245N CP1 320.000 1.4340 ! ALLOW PRO 246 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 247N CP3 320.000 1.4550 ! ALLOW PRO 248 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 249NC2 C 463.000 1.3650 ! ALLOW PEP POL ARO 250 ! 403.0->463.0, 1.305->1.365 guanidinium (KK) 251NC2 CT2 261.000 1.4900 ! ALLOW ALI POL 252 ! arg, (DS) 253NC2 CT3 261.000 1.4900 ! ALLOW ALI POL 254 ! methylguanidinium, adm jr., 3/26/92 255NC2 HC 455.000 1.0000 ! ALLOW POL 256 ! 405.0->455.0 GUANIDINIUM (KK) 257NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO 258 ! Alanine Dipeptide ab initio calc's (LK) 259NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO 260 ! NMA Gas & Liquid Phase IR Spectra (LK) 261NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO 262 ! NMA Gas & Liquid Phase IR Spectra (LK) 263NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO 264 ! NMA Gas & Liquid Phase IR Spectra (LK) 265NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO 266 ! Alanine Dipeptide ab initio calc's (LK) 267NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO 268 ! (DS) 269NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO 270 ! adm jr. 4/10/91, acetamide 271NH2 CT2 240.000 1.4550 272 ! from NH2 CT3, neutral glycine, adm jr. 273NH2 CT3 240.000 1.4550 ! ALLOW POL 274 ! methylamine geom/freq, adm jr., 6/2/92 275NH2 H 480.000 1.0000 ! ALLOW POL 276 ! adm jr. 8/13/90 acetamide geometry and vibrations 277NH2 HC 460.000 1.0000 ! ALLOW POL 278 ! methylamine geom/freq, adm jr., 6/2/92 279NH3 CT1 200.000 1.4800 ! ALLOW ALI POL 280 ! new stretch and bend; methylammonium (KK 03/10/92) 281NH3 CT2 200.000 1.4800 ! ALLOW ALI POL 282 ! new stretch and bend; methylammonium (KK 03/10/92) 283NH3 CT3 200.000 1.4800 ! ALLOW ALI POL 284 ! new stretch and bend; methylammonium (KK 03/10/92) 285NH3 HC 403.000 1.0400 ! ALLOW POL 286 ! new stretch and bend; methylammonium (KK 03/10/92) 287NP CP1 320.000 1.4850 ! ALLOW PRO 288 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 289NP CP3 320.000 1.5020 ! ALLOW PRO 290 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 291NP HC 460.000 1.0060 ! ALLOW PRO 292 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 293NPH CPA 377.200 1.3757 ! ALLOW HEM 294 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 295NPH FE 270.200 1.9580 ! ALLOW HEM 296 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 297NR1 CPH1 400.000 1.3800 ! ALLOW ARO 298 ! his, ADM JR., 7/20/89 299NR1 CPH2 400.000 1.3600 ! ALLOW ARO 300 ! his, ADM JR., 7/20/89 301NR1 H 466.000 1.0000 ! ALLOW ARO 302 ! his, ADM JR., 7/20/89 303NR2 CPH1 400.000 1.3800 ! ALLOW ARO 304 ! his, ADM JR., 7/20/89 305NR2 CPH2 400.000 1.3200 ! ALLOW ARO 306 ! his, ADM JR., 7/20/89 307NR2 FE 65.000 2.2000 ! ALLOW HEM 308 ! Heme (6-liganded): His ligand (KK 05/13/91) 309NR3 CPH1 380.000 1.3700 ! ALLOW ARO 310 ! his, adm jr., 6/28/90 311NR3 CPH2 380.000 1.3200 ! ALLOW ARO 312 ! his, adm jr., 6/27/90 313NR3 H 453.000 1.0000 ! ALLOW ARO 314 ! his, adm jr., 6/27/90 315NY CA 270.000 1.3700 ! ALLOW ARO 316 !adm jr., 12/30/91, for jwk 317NY CPT 270.000 1.3750 ! ALLOW ARO 318 !adm jr., 12/30/91, for jwk 319NY H 465.000 0.9760 ! ALLOW ARO 320 ! indole JWK 08/28/89 321O C 620.000 1.2300 ! ALLOW PEP POL ARO 322 ! Peptide geometry, condensed phase (LK) 323O CC 650.000 1.2300 ! ALLOW PEP POL ARO 324 ! adm jr. 4/10/91, acetamide 325OB CC 750.000 1.2200 ! ALLOW PEP POL ARO 326 ! adm jr., 10/17/90, acetic acid vibrations and geom. 327OB CD 750.000 1.2200 ! ALLOW PEP POL ARO 328 ! adm jr. 5/02/91, acetic acid pure solvent 329OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION 330 ! adm jr. 8/27/91, phenoxide 331OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION 332 ! adm jr. 7/23/91, acetic acid 333OC CT2 450.000 1.3300 ! ALLOW ALC 334 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 335OC CT3 450.000 1.3300 ! ALLOW ALC 336 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 337OH1 CA 334.300 1.4110 ! ALLOW ARO ALC 338 ! MeOH, EMB 10/10/89, 339OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC 340 ! adm jr. 5/02/91, acetic acid pure solvent 341OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO 342 ! methanol vib fit EMB 11/21/89 343OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO 344 ! methanol vib fit EMB 11/21/89 345OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO 346 ! methanol vib fit EMB 11/21/89 347OH1 H 545.000 0.9600 ! ALLOW ALC ARO 348 ! EMB 11/21/89 methanol vib fit 349OM CM 1115.000 1.1280 ! ALLOW HEM 350 ! Heme (6-liganded): CO ligand (KK 05/13/91) 351OM FE 250.000 1.8000 ! ALLOW HEM 352 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 353OM OM 600.000 1.2300 ! ALLOW HEM 354 ! Heme (6-liganded): O2 ligand (KK 05/13/91) 355OS CD 150.000 1.3340 ! ALLOW POL PEP 356 ! adm jr. 5/02/91, acetic acid pure solvent 357OS CT3 340.000 1.4300 ! ALLOW POL PEP 358 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 359OT HT 450.000 0.9572 ! ALLOW WAT 360 ! FROM TIPS3P GEOM 361S CT2 198.000 1.8180 ! ALLOW ALI SUL ION 362 ! fitted to C-S s 9/26/92 (FL) 363S CT3 240.000 1.8160 ! ALLOW ALI SUL ION 364 ! fitted to C-S s 9/26/92 (FL) 365S HS 275.000 1.3250 ! ALLOW SUL ION 366 ! methanethiol pure solvent, adm jr., 6/22/92 367SM CT2 214.000 1.8160 ! ALLOW SUL ION 368 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 369SM CT3 214.000 1.8160 ! ALLOW SUL ION 370 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 371SM SM 173.000 2.0290 ! ALLOW SUL ION 372 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 373SS CS 205.000 1.8360 ! ALLOW SUL 374 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 375!lipids section 376CTL3 CL 200.0 1.522 ! methyl acetate 377CTL2 CL 200.0 1.522 ! methyl acetate 378CTL1 CL 200.0 1.522 ! methyl acetate 379OBL CL 750.0 1.220 ! methyl acetate 380OCL CL 525.0 1.260 ! acetate, protein 381OSL CL 150.0 1.334 ! methyl acetate 382OHL CL 230.0 1.40 ! methyl acetate 383HOL OHL 545.0 0.960 ! acetic acid 384CTL1 HAL1 309.00 1.111 ! alkanes, 3/92 385CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 386CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 387CTL3 OSL 340.0 1.43 ! phosphate 388CTL2 OSL 340.0 1.43 ! phosphate 389CTL1 OSL 340.0 1.43 ! phosphate 390OSL PL 270.0 1.60 ! phosphate 391O2L PL 580.0 1.48 ! phosphate 392OHL PL 237.0 1.59 ! phosphate 393NH3L HCL 410.0 1.04 ! ethanolamine 394NH3L CTL2 261.0 1.51 ! ethanolamine 395NTL CTL2 215.00 1.51 ! tetramethylammonium 396NTL CTL5 215.00 1.51 ! tetramethylammonium 397CTL5 HL 300.00 1.08 ! tetramethylammonium 398CTL2 HL 300.00 1.08 ! tetramethylammonium 399CTL1 CTL1 222.500 1.500 ! alkanes, 3/92 400CTL1 CTL2 222.500 1.538 ! alkanes, 3/92 401CTL1 CTL3 222.500 1.538 ! alkanes, 3/92 402CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 403CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 404CTL3 CTL3 222.500 1.530 ! alkanes, 3/92 405OHL CTL1 428.0 1.420 ! glycerol 406OHL CTL2 428.0 1.420 ! glycerol 407OHL CTL3 428.0 1.420 ! glycerol 408SL O2L 540.0 1.448 ! methylsulfate 409SL OSL 250.0 1.575 ! methylsulfate 410!HT HT 0.0 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) 411!HT OT 450.0 0.9572 ! from TIPS3P geometry 412CEL2 CEL2 510.000 1.330 ! ethene yin,adm jr., 12/95 413HEL2 CEL2 365.000 1.100 ! propene; from ethene, yin,adm jr., 12/95 414CEL1 CTL3 383.000 1.504 ! butene, yin,adm jr., 12/95 415CEL1 CEL2 500.000 1.342 ! propene, yin,adm jr., 12/95 416HEL1 CEL1 360.500 1.100 ! propene, yin,adm jr., 12/95 417CEL1 CTL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95 418CEL1 CEL1 440.000 1.340 ! butene, yin,adm jr., 12/95 419 420ANGLES 421! 422!V(angle) = Ktheta(Theta - Theta0)**2 423! 424!V(Urey-Bradley) = Kub(S - S0)**2 425! 426!Ktheta: kcal/mole/rad**2 427!Theta0: degrees 428!Kub: kcal/mole/A**2 (Urey-Bradley) 429!S0: A 430! 431!atom types Ktheta Theta0 Kub S0 432! 433CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO 434 ! JES 8/25/89 435CE1 CE1 CT3 48.00 123.50 ! 436! for 2-butene, yin/adm jr., 12/95 437CE1 CT2 CT3 32.00 112.20 ! 438! for 1-butene; from propene, yin/adm jr., 12/95 439CE2 CE1 CT2 48.00 126.00 ! 440! for 1-butene; from propene, yin/adm jr., 12/95 441CE2 CE1 CT3 47.00 125.20 ! 442! for propene, yin/adm jr., 12/95 443CP1 N C 60.000 117.0000 ! ALLOW PRO 444 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 445CP2 CP1 C 52.000 112.3000 ! ALLOW PRO 446 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 447CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO 448 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 449CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP 450 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 451CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO 452 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 453CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO 454 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 455CP3 N C 60.000 117.0000 ! ALLOW PRO 456 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 457CP3 N CP1 100.000 114.2000 ! ALLOW PRO 458 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 459CP3 NP CP1 100.000 111.0000 ! ALLOW PRO 460 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 461CPA CPB C 70.000 126.7400 ! ALLOW HEM 462 ! Heme (6-liganded): substituents (KK 05/13/91) 463CPA CPM CPA 94.200 125.1200 ! ALLOW HEM 464 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 465CPA NPH CPA 139.300 103.9000 ! ALLOW HEM 466 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 467CPB C C 70.000 121.5000 ! ALLOW HEM 468 ! Heme (6-liganded): substituents (KK 05/13/91) 469CPB CPB C 70.000 126.7500 ! ALLOW HEM 470 ! Heme (6-liganded): substituents (KK 05/13/91) 471CPB CPB CPA 30.800 106.5100 ! ALLOW HEM 472 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 473CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO 474 ! his, adm jr., 6/27/90 475CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO 476 ! his, adm jr., 6/27/90 477CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO 478 ! his, ADM JR., 7/20/89 479CPM CPA CPB 61.600 124.0700 ! ALLOW HEM 480 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 481CPT CA CA 60.000 118.0000 ! ALLOW ARO 482 !adm jr., 12/30/91, for jwk 483CPT CPT CA 60.000 122.0000 ! ALLOW ARO 484 !adm jr., 12/30/91, for jwk 485CPT CY CA 120.000 107.40 25.00 2.26100 ! ALLOW ARO 486 !adm jr., 12/30/91, for jwk 487CPT NY CA 110.000 108.0000 ! ALLOW ARO 488 !adm jr., 12/30/91, for jwk 489CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 490 ! Alanine Dipeptide ab initio calc's (LK) 491CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 492 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 493CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI 494 ! alkane update, adm jr., 3/2/92 495CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO 496 ! PARALLH19 (JES) 497CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 498 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 499CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 500 ! adm jr. 5/02/91, acetic acid pure solvent 501CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO 502 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 503CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 504 ! alkane frequencies (MJF), alkane geometries (SF) 505CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 506 ! NMA Vib Modes (LK) 507CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO 508 ! PARALLH19 (JES) 509CT2 CPB CPA 65.000 126.7400 ! ALLOW HEM 510 ! Heme (6-liganded): substituents (KK 05/13/91) 511CT2 CPB CPB 65.000 126.7500 ! ALLOW HEM 512 ! Heme (6-liganded): substituents (KK 05/13/91) 513CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO 514 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 515CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 516 ! Alanine Dipeptide ab initio calc's (LK) 517CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 518 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 519CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 520 ! adm jr. 5/02/91, acetic acid pure solvent 521CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI 522 ! alkane update, adm jr., 3/2/92 523CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 524 ! from CT2 CT1 C, for lactams, adm jr. 525CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 526 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 527CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO 528 ! adm jr. 5/02/91, acetic acid pure solvent 529CT2 CT2 CPB 70.000 113.0000 ! ALLOW HEM 530 ! Heme (6-liganded): substituents (KK 05/13/91) 531CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 532 ! alkane frequencies (MJF), alkane geometries (SF) 533CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI 534 ! alkane update, adm jr., 3/2/92 535CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 536 ! alkane frequencies (MJF), alkane geometries (SF) 537CT2 CY CA 45.800 129.4000 ! ALLOW ARO 538 !adm jr., 5/08/91, indole CCDB structure search 539CT2 CY CPT 45.800 124.0000 ! ALLOW ARO 540 !adm jr., 5/08/91, indole CCDB structure search 541CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO 542 ! 107.5->120.0 to make planar Arg (KK) 543CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 544 ! NMA Vib Modes (LK) 545CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP 546 ! adm jr. 5/02/91, acetic acid pure solvent 547CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO 548 ! toluene, adm jr., 3/7/92 549CT3 CPB CPA 65.000 126.7400 ! ALLOW HEM 550 ! Heme (6-liganded): substituents (KK 05/13/91) 551CT3 CPB CPB 65.000 126.7500 ! ALLOW HEM 552 ! Heme (6-liganded): substituents (KK 05/13/91) 553CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO 554 ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS 555CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO 556 ! Alanine Dipeptide ab initio calc's (LK) 557CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO 558 ! adm jr. 4/09/92, for ALA cter 559CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI 560 ! alkane update, adm jr., 3/2/92 561CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI 562 ! alkane update, adm jr., 3/2/92 563CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI 564 ! alkane update, adm jr., 3/2/92 565CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO 566 ! ethylbenzene, adm jr., 3/7/92 567CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO 568 ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted 569CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI 570 ! alkane frequencies (MJF), alkane geometries (SF) 571CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI 572 ! alkane update, adm jr., 3/2/92 573CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI 574 ! alkane update, adm jr., 3/2/92 575CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO 576 ! methylguanidinium, adm jr., 3/26/92 577CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO 578 ! NMA Vib Modes (LK) 579CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP 580 ! adm jr. 5/02/91, acetic acid pure solvent 581CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION 582 ! expt. MeEtS, 3/26/92 (FL) 583CY CPT CA 160.000 130.6000 ! ALLOW ARO 584 !adm jr., 12/30/91, for jwk 585CY CPT CPT 110.000 107.4000 ! ALLOW ARO 586 !adm jr., 12/30/91, for jwk 587CY CT2 CT1 58.350 114.0000 ! ALLOW ARO 588 ! from TRP crystal, JWK 589CY CT2 CT3 58.350 114.0000 ! ALLOW ARO 590 ! from TRP crystal, JWK 591FE NPH CPA 96.150 128.0500 ! ALLOW HEM 592 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 593FE NR2 CPH1 30.000 133.0000 ! ALLOW HEM 594 ! Heme (6-liganded): ligand links (KK 05/13/91) 595FE NR2 CPH2 30.000 123.0000 ! ALLOW HEM 596 ! Heme (6-liganded): ligand links (KK 05/13/91) 597H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO 598 ! NMA Vib Modes (LK) 599H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI 600 ! NMA Vibrational Modes (LK) 601H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI 602 ! NMA Vibrational Modes (LK) 603H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI 604 ! NMA Vibrational Modes (LK) 605H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO 606 ! his, adm jr. 8/13/90 acetamide geometry and vibrations 607H NH2 H 23.000 120.0000 ! ALLOW POL 608 ! adm jr. 8/13/90 acetamide geometry and vibrations 609H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO 610 ! his, adm jr., 6/27/90 611H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO 612 ! his, adm jr., 6/27/90 613H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO 614 ! his, adm jr., 6/27/90 615H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO 616 ! his, adm jr., 6/27/90 617H NY CA 28.000 126.0000 ! ALLOW ARO 618 !adm jr., 12/30/91, for jwk 619H NY CPT 28.000 126.0000 ! ALLOW ARO 620 !adm jr., 12/30/91, for jwk 621H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO 622 ! JES 8/25/89 phenol 623H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL 624 ! adm jr. 5/02/91, acetic acid pure solvent 625H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI 626 ! methanol vib fit EMB 11/21/89 627H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI 628 ! methanol vib fit EMB 11/21/89 629H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI 630 ! methanol vib fit EMB 11/21/89 631HA C C 50.000 120.5000 ! ALLOW PEP POL ARO 632 ! Heme vinyl substituent (KK from propene (JCS)) 633HA C CPB 50.000 120.0000 ! ALLOW HEM 634 ! Heme (6-liganded): substituents (KK 05/13/91) 635HA C HA 50.000 118.0000 ! ALLOW PEP POL ARO 636 ! Heme vinyl substituent (KK from propene (JCS)) 637HA CA CA 29.000 120.00 25.00 2.15250 ! ALLOW ARO 638 ! trp, adm jr., 10/02/89 639HA CA CPT 41.000 122.0000 ! ALLOW ARO 640 !adm jr., 5/08/91, indole CCDB structure search 641HA CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO 642 ! JWK 05/14/91 new theta0 and r0UB from indole 643HA CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO 644 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 645HA CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 646 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 647HA CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 648 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 649HA CP2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO 650 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 651HA CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO 652 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 653HA CP3 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO 654 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 655HA CPM CPA 12.700 117.4400 ! ALLOW HEM 656 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 657HA CPM FE 0.000 180.0000 ! ALLOW HEM 658 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 659HA CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL 660 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 661HA CS HA 35.500 108.40 14.00 1.77500 ! ALLOW SUL 662 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 663HA CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 664 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 665HA CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 666 ! adm jr. 5/02/91, acetic acid pure solvent 667HA CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI 668 ! alkane update, adm jr., 3/2/92 669HA CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI 670 ! alkane update, adm jr., 3/2/92 671HA CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI 672 ! alkane update, adm jr., 3/2/92 673HA CT1 HA 35.500 109.00 5.40 1.80200 ! TEST for test cpd 674 ! based on HA CT2 HA 675HA CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 676 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 677HA CT2 CA 49.300 107.5000 ! ALLOW ALI ARO 678 ! PARALLH19 (JES) 679HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 680 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 681HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 682 ! adm jr. 5/02/91, acetic acid pure solvent 683HA CT2 CE1 45.00 111.50 ! 684! for 1-butene; from propene, yin/adm jr., 12/95 685HA CT2 CPB 50.000 109.5000 ! ALLOW HEM 686 ! Heme (6-liganded): substituents (KK 05/13/91) 687HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO 688 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 689HA CT2 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI 690 ! alkane frequencies (MJF), alkane geometries (SF) 691HA CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI 692 ! alkane update, adm jr., 3/2/92 693HA CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI 694 ! alkane update, adm jr., 3/2/92 695HA CT2 CY 33.430 109.5000 ! ALLOW ARO 696 ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA 697HA CT2 HA 35.500 109.00 5.40 1.80200 ! ALLOW ALI 698 ! alkane update, adm jr., 3/2/92 699HA CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 700 ! alanine dipeptide, LK, replaced, adm jr., 5/09/91 701HA CT3 CA 49.300 107.5000 ! ALLOW ALI ARO 702 ! toluene, adm jr. 3/7/92 703HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 704 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 705HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO 706 ! adm jr. 5/02/91, acetic acid pure solvent 707HA CT3 CE1 42.00 111.50 ! 708! for 2-butene, yin/adm jr., 12/95 709HA CT3 CPB 50.000 109.5000 ! ALLOW HEM 710 ! Heme (6-liganded): substituents (KK 05/13/91) 711HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO 712 ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED 713HA CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL 714 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 715HA CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI 716 ! alkane frequencies (MJF), alkane geometries (SF) 717HA CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI 718 ! alkane update, adm jr., 3/2/92 719HA CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI 720 ! alkane update, adm jr., 3/2/92 721HA CT3 HA 35.500 108.40 5.40 1.80200 ! ALLOW ALI 722 ! alkane update, adm jr., 3/2/92 723HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO 724 ! JWK 05/14/91 new theta0 and r0UB from indole 725HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO 726 ! JWK 05/14/91 new theta0 and r0UB from indole 727HE1 CE1 CE1 52.00 119.50 ! 728! for 2-butene, yin/adm jr., 12/95 729HE1 CE1 CE2 42.00 118.00 ! 730! for propene, yin/adm jr., 12/95 731HE1 CE1 CT2 40.00 116.00 ! 732! for 1-butene; from propene, yin/adm jr., 12/95 733HE1 CE1 CT3 22.00 117.00 ! 734! for propene, yin/adm jr., 12/95 735HE2 CE2 CE1 45.00 120.50 ! 736! for propene, yin/adm jr., 12/95 737HE2 CE2 CE2 55.50 120.50 ! 738! for ethene, yin/adm jr., 12/95 739HE2 CE2 HE2 19.00 119.00 ! 740! for propene, yin/adm jr., 12/95 741HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO 742 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 743HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO 744 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 745HB CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO 746 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 747HB CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO 748 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 749HB CT1 C 50.000 109.5000 ! ALLOW PEP 750 ! Alanine Dipeptide ab initio calc's (LK) 751HB CT1 CC 50.000 109.5000 ! ALLOW PEP POL 752 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 753HB CT1 CD 50.000 109.5000 ! ALLOW PEP POL 754 ! adm jr. 5/02/91, acetic acid pure solvent 755HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 756 ! Alanine Dipeptide ab initio calc's (LK) 757HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 758 ! Alanine Dipeptide ab initio calc's (LK) 759HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 760 ! Alanine Dipeptide ab initio calc's (LK) 761HB CT2 C 50.000 109.5000 ! ALLOW PEP 762 ! Alanine Dipeptide ab initio calc's (LK) 763HB CT2 CC 50.000 109.5000 ! ALLOW PEP POL 764 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 765HB CT2 CD 50.000 109.5000 ! ALLOW PEP POL 766 ! adm jr. 5/02/91, acetic acid pure solvent 767HB CT2 HB 36.000 115.0000 ! ALLOW PEP 768 ! Alanine Dipeptide ab initio calc's (LK) 769HB CT3 C 50.000 109.5000 ! ALLOW PEP 770 ! Alanine Dipeptide ab initio calc's (LK) 771HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO 772 ! 35.3->49.0 GUANIDINIUM (KK) 773HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI 774 ! 107.5->120.0 to make planar Arg (KK) 775HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI 776 ! methylguanidinium, adm jr., 3/26/92 777HC NC2 HC 25.000 120.0000 ! ALLOW POL 778 ! 40.0->25.0 GUANIDINIUM (KK) 779HC NH2 CT2 50.000 111.0000 ! ALLOW POL 780 ! from HC NH2 CT3, neutral glycine, adm jr. 781HC NH2 CT3 50.000 111.0000 ! ALLOW POL 782 ! methylamine geom/freq, adm jr., 6/2/92 783HC NH2 HC 39.000 106.5000 ! ALLOW POL 784 ! 40.0->25.0 GUANIDINIUM (KK) 785HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 786 ! new stretch and bend; methylammonium (KK 03/10/92) 787HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 788 ! new stretch and bend; methylammonium (KK 03/10/92) 789HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI 790 ! new stretch and bend; methylammonium (KK 03/10/92) 791HC NH3 HC 44.000 109.5000 ! ALLOW POL 792 ! new stretch and bend; methylammonium (KK 03/10/92) 793HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO 794 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 795HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO 796 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 797HC NP HC 51.000 107.5000 ! ALLOW PRO 798 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 799HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO 800 ! JES 8/25/89 benzene 801HP CA CPT 30.000 122.00 22.00 2.14600 ! ALLOW ARO 802 !adm jr., 12/30/91, for jwk 803HP CA CY 32.000 125.00 25.00 2.17300 ! ALLOW ARO 804 ! JWK 05/14/91 new theta0 and r0UB from indole 805HP CY CA 32.000 126.40 25.00 2.18600 ! ALLOW ARO 806 !adm jr., 12/30/91, for jwk 807HP CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO 808 ! JWK 05/14/91 new theta0 and r0UB from indole 809HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO 810 ! adm jr., 6/27/90, his 811HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO 812 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 813HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI 814 ! methanethiol pure solvent, adm jr., 6/22/92 815HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI 816 ! methanethiol pure solvent, adm jr., 6/22/92 817HT OT HT 55.000 104.5200 ! ALLOW WAT 818 ! TIP3P GEOMETRY, ADM JR. 819N C CP1 20.000 112.5000 ! ALLOW PRO 820 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 821N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 822 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 823N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 824 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 825N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 826 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 827N CP1 C 50.000 108.2000 ! ALLOW PRO 828 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 829N CP1 CC 50.000 108.2000 ! ALLOW PRO 830 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 831N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP 832 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 833N CP1 CP2 70.000 110.8000 ! ALLOW PRO 834 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 835N CP1 HB 48.000 112.0000 ! ALLOW PEP PRO 836 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 837N CP3 CP2 70.000 110.5000 ! ALLOW PRO 838 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 839N CP3 HA 48.000 108.0000 ! ALLOW PEP PRO 840 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 841NC2 C NC2 52.000 120.00 90.00 2.36420 ! ALLOW POL PEP ARO 842 ! changed from 60.0/120.3 for guanidinium (KK) 843NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL 844 ! arg, (DS) 845NC2 CT2 HA 51.500 107.5000 ! ALLOW ALI POL 846 ! arg, (DS) 847NC2 CT3 HA 51.500 107.5000 ! ALLOW ALI POL 848 ! methylguanidinium, adm jr., 3/26/92 849NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO 850 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 851NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO 852 ! NMA Vib Modes (LK) 853NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO 854 ! NMA Vib Modes (LK) 855NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO 856 ! NMA Vib Modes (LK) 857NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI 858 ! Alanine Dipeptide ab initio calc's (LK) 859NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI 860 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 861NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI 862 ! adm jr. 5/02/91, acetic acid pure solvent 863NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO 864 ! Alanine Dipeptide ab initio calc's (LK) 865NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO 866 ! Alanine Dipeptide ab initio calc's (LK) 867NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO 868 ! Alanine Dipeptide ab initio calc's (LK) 869NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP 870 ! Alanine Dipeptide ab initio calc's (LK) 871NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI 872 ! Alanine Dipeptide ab initio calc's (LK) 873NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI 874 ! adm jr. 5/20/92, for asn,asp,gln,glu and cters 875NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI 876 ! adm jr. 5/02/91, acetic acid pure solvent 877NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO 878 ! from NH1 CT1 CT2, for lactams, adm jr. 879NH1 CT2 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO 880 ! from NH1 CT3 HA, for lactams, adm jr. 881NH1 CT2 HB 48.000 108.0000 ! ALLOW PEP 882 ! Alanine Dipeptide ab initio calc's (LK) 883NH1 CT3 HA 51.500 109.5000 ! ALLOW ALI PEP POL ARO 884 ! NMA crystal (JCS) 885NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO 886 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 887NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 888 ! adm jr. 8/13/90 acetamide geometry and vibrations 889NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 890 ! adm jr. 8/13/90 acetamide geometry and vibrations 891NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO 892 ! adm jr. 8/13/90 acetamide geometry and vibrations 893NH2 CC HA 44.000 111.00 50.00 1.98000 ! ALLOW POL 894 ! adm jr., 5/13/91, formamide geometry and vibrations 895NH2 CT2 HB 38.000 109.50 50.00 2.14000 896 !from NH2 CT3 HA, neutral glycine, adm jr. 897NH2 CT2 CD 52.000 108.0000 898 !from CT2 CT2 CD, neutral glycine, adm jr. 899NH2 CT3 HA 38.000 109.50 50.00 2.14000 ! ALLOW POL 900 ! methylamine geom/freq, adm jr., 6/2/92 901NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI 902 ! new aliphatics, adm jr., 2/3/92 903NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI 904 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 905NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL 906 ! new aliphatics, adm jr., 2/3/92 907NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL 908 ! new aliphatics, adm jr., 2/3/92 909NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL 910 ! new aliphatics, adm jr., 2/3/92 911NH3 CT1 HB 51.500 107.5000 ! ALLOW ALI POL PEP 912 ! new aliphatics, adm jr., 2/3/92 913NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI 914 ! alanine (JCS) 915NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI 916 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 917NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI 918 ! adm jr. 5/02/91, acetic acid pure solvent 919NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL 920 ! alanine (JCS) 921NH3 CT2 HA 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL 922 ! new stretch and bend; methylammonium (KK 03/10/92) 923NH3 CT2 HB 51.500 107.5000 ! ALLOW ALI POL PEP 924 ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK) 925NH3 CT3 HA 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL 926 ! new stretch and bend; methylammonium (KK 03/10/92) 927NP CP1 C 50.000 106.0000 ! ALLOW PRO 928 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 929NP CP1 CC 50.000 106.0000 ! ALLOW PRO 930 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 931NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP 932 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 933NP CP1 CP2 70.000 108.5000 ! ALLOW PRO 934 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 935NP CP1 HB 51.500 107.5000 ! ALLOW ALI POL PEP PRO 936 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 937NP CP3 CP2 70.000 108.5000 ! ALLOW PRO 938 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 939NP CP3 HA 51.500 109.1500 ! ALLOW PEP PRO 940 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 941NPH CPA CPB 122.000 111.5400 ! ALLOW HEM 942 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 943NPH CPA CPM 88.000 124.3900 ! ALLOW HEM 944 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 945NPH FE CM 50.000 90.0000 ! ALLOW HEM 946 ! Heme (6-liganded): ligand links (KK 05/13/91) 947NPH FE CPM 0.000 45.0000 ! ALLOW HEM 948 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 949NPH FE NPH 14.390 90.0000 ! ALLOW HEM 950 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 951NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO 952 ! his, ADM JR., 7/20/89 953NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO 954 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 955NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO 956 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 957NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO 958 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 959NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO 960 ! his, adm jr., 6/27/90 961NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO 962 ! his, ADM JR., 7/20/89 963NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO 964 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 965NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO 966 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 967NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO 968 ! his, adm jr., 6/27/90 969NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO 970 ! his, adm jr., 6/27/90 971NR2 FE CM 50.000 180.0000 ! ALLOW HEM 972 ! Heme (6-liganded): ligand links (KK 05/13/91) 973NR2 FE NPH 50.000 90.0000 ! ALLOW HEM 974 ! Heme (6-liganded): ligand links (KK 05/13/91) 975NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO 976 ! his, ADM JR., 7/20/89 977NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO 978 ! his, ADM JR., 7/22/89, FC FROM CA CT2CT 979NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO 980 ! his, adm jr., 6/27/90 981NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO 982 ! his, adm jr., 6/27/90 983NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO 984 ! his, ADM JR., 7/20/89 985NY CA CY 120.000 110.00 25.00 2.24000 ! ALLOW ARO 986 !adm jr., 12/30/91, for jwk 987NY CA HA 32.000 125.00 25.00 2.17700 ! ALLOW ARO 988 ! JWK 05/14/91 new theta0 and r0UB from indole 989NY CA HP 32.000 125.00 25.00 2.17700 ! ALLOW ARO 990 ! JWK 05/14/91 new theta0 and r0UB from indole 991NY CPT CA 160.000 130.6000 ! ALLOW ARO 992 !adm jr., 12/30/91, for jwk 993NY CPT CPT 110.000 107.4000 ! ALLOW ARO 994 !adm jr., 12/30/91, for jwk 995O C CP1 80.000 118.0000 ! ALLOW PEP PRO 996 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 997O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO 998 ! Alanine Dipeptide ab initio calc's (LK) 999O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO 1000 ! Alanine Dipeptide ab initio calc's (LK) 1001O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO 1002 ! Alanine Dipeptide ab initio calc's (LK) 1003O C H 50.000 121.7000 ! ALLOW PEP POL ARO 1004 ! acetaldehyde (JCS) 1005O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO 1006 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1007O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO 1008 ! NMA Vib Modes (LK) 1009O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO 1010 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1011O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 1012 ! adm jr. 4/10/91, acetamide update 1013O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 1014 ! adm jr. 4/10/91, acetamide update 1015O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO 1016 ! adm jr. 4/10/91, acetamide update 1017O CC HA 44.000 122.0000 ! ALLOW POL 1018 ! adm jr., 5/13/91, formamide geometry and vibrations 1019O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO 1020 ! adm jr. 4/10/91, acetamide update 1021OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO 1022 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1023OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 1024 ! adm jr. 5/02/91, acetic acid pure solvent 1025OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 1026 ! adm jr. 5/02/91, acetic acid pure solvent 1027OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO 1028 ! adm jr. 5/02/91, acetic acid pure solvent 1029OC CA CA 40.000 120.0000 ! ALLOW POL ARO 1030 ! adm jr. 8/27/91, phenoxide 1031OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO 1032 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1033OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 1034 ! adm jr. 7/23/91, correction, ACETATE (KK) 1035OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 1036 ! adm jr. 7/23/91, correction, ACETATE (KK) 1037OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION 1038 ! adm jr. 7/23/91, correction, ACETATE (KK) 1039OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO 1040 ! adm jr. 7/23/91, correction, ACETATE (KK) 1041OC CT2 CT3 65.000 122.0000 ! ALLOW ALC 1042 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 1043OC CT2 HA 65.000 118.3000 ! ALLOW ALC 1044 ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 1045OC CT3 HA 65.000 118.3000 ! ALLOW ALC 1046 ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92 1047OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC 1048 ! PARALLH19 WITH [122.3] (JES) 1049OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC 1050 ! adm jr, 10/17/90, acetic acid vibrations 1051OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC 1052 ! adm jr, 10/17/90, acetic acid vibrations 1053OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC 1054 ! adm jr, 10/17/90, acetic acid vibrations 1055OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO 1056 ! MeOH, EMB, 10/10/89 1057OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO 1058 ! MeOH, EMB, 10/10/89 1059OH1 CT1 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 1060 ! MeOH, EMB, 10/10/89 1061OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO 1062 ! MeOH, EMB, 10/10/89 1063OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO 1064 ! MeOH, EMB, 10/10/89 1065OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO 1066 ! MeOH, EMB, 10/10/89 1067OH1 CT2 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 1068 ! MeOH, EMB, 10/10/89 1069OH1 CT3 HA 45.900 108.8900 ! ALLOW ALI ALC ARO 1070 ! MeOH, EMB, 10/10/89 1071OM CM FE 35.000 180.0000 ! ALLOW HEM 1072 ! Heme (6-liganded): ligand links (KK 05/13/91) 1073OM FE NPH 5.000 90.0000 ! ALLOW HEM 1074 ! Heme (6-liganded): ligand links (KK 05/13/91) 1075OM OM FE 0.000 180.0000 ! ALLOW HEM 1076 ! Heme (6-liganded): ligand links (KK 05/13/91) 1077OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO 1078 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1079OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 1080 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 1081OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 1082 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 1083OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP 1084 ! adm jr., 4/05/91, for PRES CT1 from methylacetate 1085OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL 1086 ! adm jr. 3/19/92, from lipid methyl acetate 1087OS CT2 HA 60.000 109.5000 ! ALLOW PEP POL 1088 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 1089OS CT3 HA 60.000 109.5000 ! ALLOW PEP POL 1090 ! adm jr. 4/05/91, for PRES CT1 from methyl acetate 1091S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION 1092 ! as in expt.MeEtS & DALC crystal, 5/15/92 1093S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION 1094 ! expt. MeEtS, 3/26/92 (FL) 1095S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION 1096 ! expt. MeEtS, 3/26/92 (FL) 1097S CT2 HA 46.100 111.3000 ! ALLOW ALI SUL ION 1098 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 1099S CT3 HA 46.100 111.3000 ! ALLOW ALI SUL ION 1100 ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90 1101SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION 1102 ! as in expt.MeEtS & DALC crystal, 5/15/92 1103SM CT2 HA 38.000 111.0000 ! ALLOW ALI SUL ION 1104 ! new S-S atom type 8/24/90 1105SM CT3 HA 38.000 111.0000 ! ALLOW ALI SUL ION 1106 ! new S-S atom type 8/24/90 1107SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION 1108 ! expt. dimethyldisulfide, 3/26/92 (FL) 1109SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION 1110 ! expt. dimethyldisulfide, 3/26/92 (FL) 1111SS CS CT3 55.000 118.0000 ! ALLOW SUL 1112 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1113SS CS HA 40.000 112.3000 ! ALLOW SUL 1114 ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1115!lipids section 1116OBL CL CTL3 70.0 125.0 20.0 2.442 ! methyl acetate 1117OBL CL CTL2 70.0 125.0 20.0 2.442 ! methyl acetate 1118OBL CL CTL1 70.0 125.0 20.0 2.442 ! methyl acetate 1119OSL CL OBL 90.0 125.9 160.0 2.2576 ! acetic acid 1120CL OSL CTL1 40.0 109.6 30.0 2.2651 ! methyl acetate 1121CL OSL CTL2 40.0 109.6 30.0 2.2651 ! methyl acetate 1122CL OSL CTL3 40.0 109.6 30.0 2.2651 ! methyl acetate 1123HAL2 CTL2 CL 33.00 109.50 30.00 2.163 ! methyl acetate 1124HAL3 CTL3 CL 33.00 109.50 30.00 2.163 ! methyl acetate 1125CTL2 CTL2 CL 52.0 108.00 ! alkane 1126CTL3 CTL2 CL 52.0 108.00 ! alkane 1127OSL CL CTL3 55.0 109.0 20.00 2.3260 ! methyl acetate 1128OSL CL CTL2 55.0 109.0 20.00 2.3260 ! methyl acetate 1129OHL CL OBL 50.0 123.0 210.0 2.2620 ! acetic acid 1130OCL CL CTL2 40.0 118.0 50.0 2.3880 ! acetate 1131OCL CL CTL3 40.0 118.0 50.0 2.3880 ! acetate 1132OCL CL OCL 100.0 124.0 70.0 2.2250 ! acetate 1133OHL CL CTL3 55.0 110.50 ! acetic acid 1134OHL CL CTL2 55.0 110.50 ! acetic acid 1135HOL OHL CL 55.0 115.0 ! acetic acid 1136OSL CTL1 CTL2 75.700 110.10 ! acetic acid 1137OSL CTL1 CTL3 75.700 110.10 ! acetic acid 1138OSL CTL2 CTL1 75.700 110.10 ! acetic acid 1139OSL CTL2 CTL2 75.700 110.10 ! acetic acid 1140OSL CTL2 CTL3 75.700 110.10 ! acetic acid 1141HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 1142HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 1143HAL1 CTL1 OSL 60.0 109.5 ! phosphate 1144HAL2 CTL2 OSL 60.0 109.5 ! phosphate 1145HAL3 CTL3 OSL 60.0 109.5 ! phosphate 1146CTL2 OSL PL 20.0 120.0 35.0 2.33 ! phosphate 1147CTL3 OSL PL 20.0 120.0 35.0 2.33 ! phosphate 1148HOL OHL PL 30.0 115.0 40.0 2.30 ! phosphate 1149OSL PL OSL 80.0 104.3 ! phosphate 1150OSL PL O2L 98.9 111.6 ! phosphate 1151OSL PL OHL 48.1 108.0 ! phosphate 1152O2L PL O2L 120.0 120.0 ! phosphate 1153O2L PL OHL 98.9 108.23 ! phosphate 1154NTL CTL2 HL 40.0 109.5 27. 2.13 ! tetramethylammonium 1155NTL CTL5 HL 40.0 109.5 27. 2.13 ! tetramethylammonium 1156HL CTL2 HL 24.0 109.50 28. 1.767 ! tetramethylammonium 1157HL CTL5 HL 24.0 109.50 28. 1.767 ! tetramethylammonium 1158CTL5 NTL CTL2 60.0 109.5 26. 2.466 ! tetramethylammonium 1159CTL5 NTL CTL5 60.0 109.5 26. 2.466 ! tetramethylammonium 1160HL CTL2 CTL2 33.430 110.10 22.53 2.179 ! alkane 1161HL CTL2 CTL3 33.430 110.10 22.53 2.179 ! alkane 1162HAL1 CTL1 CTL1 34.500 110.10 22.53 2.179 ! alkane, 3/92 1163HAL1 CTL1 CTL2 34.500 110.10 22.53 2.179 ! alkane, 3/92 1164HAL1 CTL1 CTL3 34.500 110.10 22.53 2.179 ! alkane, 3/92 1165HAL2 CTL2 CTL1 26.500 110.10 22.53 2.179 ! alkane, 4/98 1166HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 1167HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 1168HAL3 CTL3 CTL1 33.430 110.10 22.53 2.179 ! alkane, 4/98 1169HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 1170HAL3 CTL3 CTL3 37.500 110.10 22.53 2.179 ! alkane, 4/98 1171NTL CTL2 CTL2 67.7 115.00 ! tetramethylammonium 1172NTL CTL2 CTL3 67.7 115.00 ! tetramethylammonium 1173HCL NH3L CTL2 33.0 109.50 4.00 2.056 ! ethanolamine 1174HCL NH3L HCL 41.0 109.50 ! ethanolamine 1175NH3L CTL2 CTL2 67.7 110.00 ! ethanolamine 1176NH3L CTL2 HAL2 45.0 107.50 35.00 2.0836 ! ethanolamine 1177CTL1 CTL1 CTL1 53.350 111.00 8.00 2.561 ! alkane, 3/92 1178CTL1 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol 1179CTL1 CTL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92 1180CTL1 CTL2 CTL1 58.350 113.50 11.16 2.561 ! glycerol 1181CTL1 CTL2 CTL2 58.350 113.50 11.16 2.561 ! glycerol 1182CTL1 CTL2 CTL3 58.350 113.50 11.16 2.561 ! glycerol 1183CTL2 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol 1184CTL2 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol 1185CTL2 CTL2 CTL2 58.350 113.60 11.16 2.561 ! alkane, 3/92 1186CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 1187HOL OHL CTL1 57.500 106.00 ! glycerol 1188HOL OHL CTL2 57.500 106.00 ! glycerol 1189HOL OHL CTL3 57.500 106.00 ! glycerol 1190OHL CTL1 CTL2 75.700 110.10 ! glycerol 1191OHL CTL2 CTL1 75.700 110.10 ! glycerol 1192OHL CTL2 CTL2 75.700 110.10 ! glycerol 1193OHL CTL2 CTL3 75.700 110.10 ! glycerol 1194OHL CTL1 HAL1 45.900 108.89 ! glycerol 1195OHL CTL2 HAL2 45.900 108.89 ! glycerol 1196OHL CTL3 HAL3 45.900 108.89 ! glycerol 1197O2L SL O2L 130.0 109.47 35.0 2.45 ! methylsulfate 1198O2L SL OSL 85.0 98.0 ! methylsulfate 1199CTL2 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate 1200CTL3 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate 1201!HT OT HT 55.0 104.52 ! FROM TIPS3P GEOMETRY 1202CEL1 CEL1 CTL2 48.00 123.50 ! from 2-butene, yin,adm jr., 12/95 1203CEL1 CEL1 CTL3 48.00 123.50 ! 2-butene, yin,adm jr., 12/95 1204CEL2 CEL1 CTL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95 1205CEL2 CEL1 CTL3 47.00 125.20 ! propene, yin,adm jr., 12/95 1206HEL1 CEL1 CEL1 52.00 119.50 ! 2-butene, yin,adm jr., 12/95 1207HEL1 CEL1 CEL2 42.00 118.00 ! propene, yin,adm jr., 12/95 1208HEL1 CEL1 CTL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95 1209HEL1 CEL1 CTL3 22.00 117.00 ! propene, yin,adm jr., 12/95 1210HEL2 CEL2 CEL1 45.00 120.50 ! propene, yin,adm jr., 12/95 1211HEL2 CEL2 CEL2 55.50 120.50 ! ethene, yin,adm jr., 12/95 1212HEL2 CEL2 HEL2 19.00 119.00 ! propene, yin,adm jr., 12/95 1213CEL1 CTL2 CTL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 1214CEL1 CTL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 1215HAL2 CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 1216HAL3 CTL3 CEL1 42.00 111.50 ! 2-butene, yin,adm jr., 12/95 1217 1218DIHEDRALS 1219! 1220!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) 1221! 1222!Kchi: kcal/mole 1223!n: multiplicity 1224!delta: degrees 1225! 1226!atom types Kchi n delta 1227! 1228C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP 1229 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1230C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP 1231 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1232C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP 1233 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1234CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1235 ! JES 8/25/89 1236CA CPT CPT CA 3.1000 2 180.00 ! ALLOW ARO 1237 ! JWK 05/14/91 fit to indole 1238CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO 1239 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1240CA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1241 ! JWK 09/05/89 1242CA NY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1243 ! JWK 05/14/91 fit to indole 1244CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1245 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1246CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1247 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1248CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1249 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1250CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1251 ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c 1252CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP 1253 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1254CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1255 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1256CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL 1257 ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c 1258CE1 CE1 CT3 HA 0.0300 3 0.00 ! 1259! for butene, yin/adm jr., 12/95 1260CE2 CE1 CT2 CT3 0.5000 3 0.00 ! 1261! for butene, yin/adm jr., 12/95 1262CE2 CE1 CT2 HA 0.1200 3 0.00 ! 1263! for butene, yin/adm jr., 12/95 1264CE2 CE1 CT3 HA 0.0500 3 180.00 ! 1265! for propene, yin/adm jr., 12/95 1266CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1267 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1268CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1269 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1270CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1271 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1272CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP 1273 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1274CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO 1275 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1276CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO 1277 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1278CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO 1279 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1280CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO 1281 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1282CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO 1283 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1284CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO 1285 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1286CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO 1287 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1288CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO 1289 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1290CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO 1291 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1292CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP 1293 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1294CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO 1295 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1296CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1297 ! his, ADM JR., 7/20/89 1298CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1299 ! his, ADM JR., 7/20/89 1300CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO 1301 ! his, ADM JR., 7/20/89 1302CPT CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1303 ! JWK 05/14/91 fit to indole 1304CPT CPT CA CA 3.1000 2 180.00 ! ALLOW ARO 1305 ! JWK 05/14/91 fit to indole 1306CPT CPT CY CA 4.0000 2 180.00 ! ALLOW ARO 1307 ! JWK 05/14/91 fit to indole 1308CPT CPT NY CA 5.0000 2 180.00 ! ALLOW ARO 1309 ! JWK 05/14/91 fit to indole 1310CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1311 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1312CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1313 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1314CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1315 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1316CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1317 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1318CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1319 ! Revised to adjust NMA cis/trans energy difference. (LK) 1320CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1321 ! Gives appropriate NMA cis/trans barrier. (LK) 1322CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1323 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1324CT1 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI 1325 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1326CT1 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO 1327 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1328CT1 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO 1329 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1330CT1 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1331 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1332CT1 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO 1333 ! from ethylbenzene, adm jr., 3/7/92 1334CT1 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO 1335 ! from ethylbenzene, adm jr., 3/7/92 1336CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1337 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1338CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1339 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1340CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1341 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1342CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1343 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1344CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1345 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1346CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1347 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1348CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1349 ! Revised to adjust NMA cis/trans energy difference. (LK) 1350CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1351 ! Gives appropriate NMA cis/trans barrier. (LK) 1352CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP 1353 ! Revised to adjust NMA cis/trans energy difference. (LK) 1354CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1355 ! Gives appropriate NMA cis/trans barrier. (LK) 1356CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP 1357 ! from CT2 C NH1 CT2, adm jr. 10/21/96 1358CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1359 ! from CT2 C NH1 CT2, adm jr. 10/21/96 1360CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1361 ! JES 8/25/89 toluene and ethylbenzene 1362CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1363 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1364CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO 1365 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2 1366CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO 1367 ! his, adm jr., 6/27/90 1368CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1369 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1370CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO 1371 ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89 1372CT2 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI 1373 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1374CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1375 ! from CT2 CT1 NH1 C, for lactams, adm jr. 1376CT2 CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1377 ! JWK 1378CT2 CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1379 !JWK 1380CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1381 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1382CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1383 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1384CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP 1385 ! Revised to adjust NMA cis/trans energy difference. (LK) 1386CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1387 ! Gives appropriate NMA cis/trans barrier. (LK) 1388CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION 1389 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1390CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION 1391 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1392CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION 1393 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1394CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO 1395 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1396CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO 1397 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1398CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO 1399 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1400CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO 1401 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1402CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP 1403 ! Revised to adjust NMA cis/trans energy difference. (LK) 1404CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1405 ! Gives appropriate NMA cis/trans barrier. (LK) 1406CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP 1407 ! for acetylated GLY N-terminus, adm jr. 1408CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1409 ! for acetylated GLY N-terminus, adm jr. 1410CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP 1411 ! Revised to adjust NMA cis/trans energy difference. (LK) 1412CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1413 ! Gives appropriate NMA cis/trans barrier. (LK) 1414CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1415 ! toluene, adm jr., 3/7/92 1416CT3 CE1 CE2 HE2 5.2000 2 180.00 ! 1417! for propene, yin/adm jr., 12/95 1418CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1419 ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 1420CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP 1421 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1422CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI 1423 ! ethylbenzene ethyl rotation, adm jr. 3/7/92 1424CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO 1425 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1426CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO 1427 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1428CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1429 ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 1430CT3 CT2 CT2 CT2 0.1500 1 0.00 ! ALLOW ALI 1431 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1432CT3 CT2 CT2 CT3 0.1500 1 0.00 ! ALLOW ALI 1433 ! alkane update, adm jr., 3/2/92, butane trans/gauche 1434CT3 CT2 CY CA 0.2300 2 180.00 ! ALLOW ARO 1435 ! from ethylbenzene, adm jr., 3/7/92 1436CT3 CT2 CY CPT 0.2300 2 180.00 ! ALLOW ARO 1437 ! from ethylbenzene, adm jr., 3/7/92 1438CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION 1439 ! expt. MeEtS, 3/26/92 (FL) 1440CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION 1441 ! DTN 8/24/90 1442CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO 1443 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1444CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1445 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1446CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP 1447 ! Revised to adjust NMA cis/trans energy difference. (LK) 1448CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1449 ! Gives appropriate NMA cis/trans barrier. (LK) 1450CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION 1451 ! expt. MeEtS, 3/26/92 (FL) 1452CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION 1453 ! expt. MeEtS, 3/26/92 (FL) 1454CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION 1455 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1456CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION 1457 ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL) 1458CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION 1459 ! improved CSSC dihedral in DMDS 5/15/92 (FL) 1460CY CA NY CPT 5.0000 2 180.00 ! ALLOW ARO 1461 ! JWK 05/14/91 fit to indole 1462CY CPT CA CA 3.0000 2 180.00 ! ALLOW ARO 1463 ! JWK 05/14/91 fit to indole 1464CY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO 1465 ! JWK 05/14/91 fit to indole 1466H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO 1467 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1468H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP 1469 ! Gives appropriate NMA cis/trans barrier. (LK) 1470H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP 1471 ! Gives appropriate NMA cis/trans barrier. (LK) 1472H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP 1473 ! Gives appropriate NMA cis/trans barrier. (LK) 1474H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP 1475 ! Alanine Dipeptide ab initio calc's (LK) 1476H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL 1477 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1478H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL 1479 ! adm jr. 5/02/91, acetic acid pure solvent 1480H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP 1481 ! Alanine Dipeptide ab initio calc's (LK) 1482H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP 1483 ! Alanine Dipeptide ab initio calc's (LK) 1484H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP 1485 ! Alanine Dipeptide ab initio calc's (LK) 1486H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP 1487 ! Alanine Dipeptide ab initio calc's (LK) 1488H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL 1489 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1490H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL 1491 ! adm jr. 5/02/91, acetic acid pure solvent 1492H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP 1493 ! from H NH1 CT2 CT3, for lactams, adm jr. 1494H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP 1495 ! Alanine Dipeptide ab initio calc's (LK) 1496H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1497 ! adm jr. 4/10/91, acetamide update 1498H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1499 ! adm jr. 4/10/91, acetamide update 1500H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1501 ! adm jr. 4/10/91, acetamide update 1502H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO 1503 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1504H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO 1505 ! his, adm jr., 7/20/89 1506H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO 1507 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1508H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO 1509 ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H 1510H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO 1511 ! his, adm jr., 6/27/90 1512H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1513 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1514H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1515 ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA 1516H NY CA CY 0.8000 2 180.00 ! ALLOW ARO 1517 !adm jr., 12/30/91, for jwk 1518H NY CPT CA 0.8000 2 180.00 ! ALLOW ARO 1519 !adm jr., 12/30/91, for jwk 1520H NY CPT CPT 0.8000 2 180.00 ! ALLOW ARO 1521 ! JWK 05/14/91 fit to indole 1522H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC 1523 ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 1524H OH1 CT1 CT1 1.3300 1 0.00 ! ALLOW ALC 1525 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1526H OH1 CT1 CT1 0.1800 2 0.00 ! ALLOW ALC 1527 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1528H OH1 CT1 CT1 0.3200 3 0.00 ! ALLOW ALC 1529 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1530H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC 1531 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1532H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC 1533 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1534H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC 1535 ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1536H OH1 CT2 CT1 1.3000 1 0.00 ! ALLOW ALC 1537 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1538H OH1 CT2 CT1 0.3000 2 0.00 ! ALLOW ALC 1539 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1540H OH1 CT2 CT1 0.4200 3 0.00 ! ALLOW ALC 1541 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1542H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC 1543 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1544H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC 1545 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1546H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC 1547 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1548H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC 1549 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1550H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC 1551 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1552H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC 1553 ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93 1554HA CA CA CA 3.5000 2 180.00 ! ALLOW ARO 1555 ! adm jr., 10/02/89 1556HA CA CA CPT 3.5000 2 180.00 ! ALLOW ARO 1557 ! JWK 09/05/89 1558HA CA CA HA 2.5000 2 180.00 ! ALLOW ARO 1559 ! ADM JR., 10/02/89 1560HA CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1561 ! TRP (JES) 1562HA CA CPT CY 4.0000 2 180.00 ! ALLOW ARO 1563 ! JWK 09/05/89 1564HA CA CY CPT 1.2000 2 180.00 ! ALLOW ARO 1565 ! JWK 1566HA CA CY CT2 1.2000 2 180.00 ! ALLOW ARO 1567 ! JWK 1568HA CA NY CPT 3.0000 2 180.00 ! ALLOW ARO 1569 ! JWK 09/05/89 1570HA CA NY H 1.0000 2 180.00 ! ALLOW ARO 1571 ! JWK 09/05/89 1572HA CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL 1573 ! adm jr. 4/10/91, acetamide update 1574HA CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP 1575 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1576HA CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO 1577 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1578HA CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO 1579 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1580HA CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1581 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1582HA CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1583 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1584HA CT2 CY CA 0.2500 2 180.00 ! ALLOW ARO 1585 ! JWK 1586HA CT2 CY CPT 0.2500 2 180.00 ! ALLOW ARO 1587 ! JWK 1588HA CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP 1589 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1590HA CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP 1591 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1592HA CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION 1593 ! DTN 8/24/90 1594HA CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO 1595 ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89 1596HA CT3 CS HA 0.1600 3 0.00 ! ALLOW SUL 1597 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 1598HA CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1599 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1600HA CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP 1601 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1602HA CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP 1603 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1604HA CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION 1605 ! DTN 8/24/90 1606HA CY CA CPT 1.2000 2 180.00 ! ALLOW ARO 1607 ! JWK 09/05/89 1608HA CY CA HA 1.2000 2 180.00 ! ALLOW ARO 1609 ! JWK 09/05/89 1610HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO 1611 ! JWK 09/05/89 1612HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1613 ! JWK 09/05/89 1614HE1 CE1 CE2 HE2 5.2000 2 180.00 ! 1615! for propene, yin/adm jr., 12/95 1616HE1 CE1 CT2 HA 0.8700 3 0.00 ! 1617! for butene, yin/adm jr., 12/95 1618HE1 CE1 CT2 CT3 0.1200 3 0.00 ! 1619! for butene, yin/adm jr., 12/95 1620HE1 CE1 CT3 HA 0.3400 3 0.00 ! 1621! for butene, yin/adm jr., 12/95 1622HE2 CE2 CE1 CT2 5.2000 2 180.00 ! 1623! for butene, yin/adm jr., 12/95 1624HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP 1625 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1626HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO 1627 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1628HB CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO 1629 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1630HB CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1631 ! Alanine Dipeptide ab initio calc's (LK) 1632HB CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1633 ! Alanine Dipeptide ab initio calc's (LK) 1634HB CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1635 ! Alanine Dipeptide ab initio calc's (LK) 1636HB CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1637 ! Alanine Dipeptide ab initio calc's (LK) 1638HB CT3 NH1 C 0.0000 1 0.00 ! ALLOW PEP 1639 ! Alanine Dipeptide ab initio calc's (LK) 1640HB CT3 NH1 H 0.0000 1 0.00 ! ALLOW PEP 1641 ! Alanine Dipeptide ab initio calc's (LK) 1642HC NH2 CT2 HB 0.1100 3 0.00 1643 !from X CT3 NH2 X, neutral glycine, adm jr. 1644HC NH2 CT2 CD 0.1100 3 0.00 1645 !from X CT3 NH2 X, neutral glycine, adm jr. 1646HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO 1647 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1648HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO 1649 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1650HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP 1651 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1652HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO 1653 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1654HC NP CP1 HB 0.0800 3 0.00 ! ALLOW PRO 1655 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1656HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO 1657 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1658HC NP CP3 HA 0.0800 3 0.00 ! ALLOW PRO 1659 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1660HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO 1661 ! JES 8/25/89 benzene 1662HP CA CA CPT 3.0000 2 180.00 ! ALLOW ARO 1663 ! JWK 05/14/91 fit to indole 1664HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO 1665 ! JES 8/25/89 toluene and ethylbenzene 1666HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO 1667 ! toluene, adm jr., 3/7/92 1668HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO 1669 ! JES 8/25/89 benzene 1670HP CA CPT CPT 3.0000 2 180.00 ! ALLOW ARO 1671 ! JWK indole 05/14/91 1672HP CA CPT CY 3.0000 2 180.00 ! ALLOW ARO 1673 ! JWK 05/14/91 fit to indole 1674HP CA CY CPT 2.0000 2 180.00 ! ALLOW ARO 1675 !adm jr., 12/30/91, for jwk 1676HP CA CY CT2 1.2000 2 180.00 ! ALLOW ARO 1677 ! JWK indole 05/14/91 1678HP CA NY CPT 2.0000 2 180.00 ! ALLOW ARO 1679 !adm jr., 12/30/91, for jwk 1680HP CA NY H 0.4000 2 180.00 ! ALLOW ARO 1681 ! JWK 05/14/91 fit to indole 1682HP CY CA HP 1.0000 2 180.00 ! ALLOW ARO 1683 ! JWK 05/14/91 fit to indole 1684HP CY CPT CA 2.8000 2 180.00 ! ALLOW ARO 1685 ! JWK 05/14/91 fit to indole 1686HP CY CPT CPT 2.8000 2 180.00 ! ALLOW ARO 1687 ! JWK 05/14/91 fit to indole 1688HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO 1689 ! his, adm jr., 6/27/90 1690HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO 1691 ! his, adm jr., 6/27/90 1692HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO 1693 ! his, adm jr., 6/27/90, his 1694HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO 1695 ! his, adm jr., 6/27/90 1696HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO 1697 ! his, adm jr., 6/27/90 1698HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO 1699 ! his, adm jr., 6/27/90 1700HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1701 ! his, adm jr., 6/27/90 1702HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO 1703 ! his, adm jr., 6/27/90 1704HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO 1705 ! his, adm jr., 6/27/90 1706HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO 1707 ! his, adm jr., 6/27/90, YES, 0.0 1708HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO 1709 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1710HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO 1711 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1712HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO 1713 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1714HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO 1715 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1716HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1717 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1718HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO 1719 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1720HS S CT2 CT1 0.2400 1 0.00 ! ALLOW ALI SUL ION 1721 ! methanethiol pure solvent, adm jr., 6/22/92 1722HS S CT2 CT1 0.1500 2 0.00 ! ALLOW ALI SUL ION 1723 ! methanethiol pure solvent, adm jr., 6/22/92 1724HS S CT2 CT1 0.2700 3 0.00 ! ALLOW ALI SUL ION 1725 ! methanethiol pure solvent, adm jr., 6/22/92 1726HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION 1727 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1728HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION 1729 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1730HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION 1731 ! ethanethiol C-C-S-H surface, adm jr., 4/18/93 1732HS S CT2 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION 1733 ! methanethiol pure solvent, adm jr., 6/22/92 1734HS S CT3 HA 0.2000 3 0.00 ! ALLOW ALI SUL ION 1735 ! methanethiol pure solvent, adm jr., 6/22/92 1736N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1737 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1738N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1739 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1740N C CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1741 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1742N C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1743 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1744N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1745 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1746N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1747 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1748N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO 1749 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1750N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO 1751 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1752N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO 1753 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1754N C CT1 HB 0.0000 1 0.00 ! ALLOW PEP PRO 1755 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1756N C CT2 HB 0.0000 1 0.00 ! ALLOW PEP PRO 1757 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1758N C CT3 HA 0.0000 1 0.00 ! ALLOW PEP PRO 1759 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1760N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO 1761 ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 1762NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1763 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1764NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1765 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1766NH1 C CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1767 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1768NH1 C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1769 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1770NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1771 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1772NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1773 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1774NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP 1775 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1776NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP 1777 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1778NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP 1779 ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK) 1780NH1 C CT1 HB 0.0000 1 0.00 ! ALLOW PEP 1781 ! Alanine Dipeptide ab initio calc's (LK) 1782NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP 1783 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1784NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP 1785 ! from NH1 C CT1 CT2, for lactams, adm jr. 1786NH1 C CT2 HA 0.0000 3 0.00 ! ALLOW PEP 1787 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1788NH1 C CT2 HB 0.0000 1 0.00 ! ALLOW PEP 1789 ! Alanine Dipeptide ab initio calc's (LK) 1790NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP 1791 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1792NH1 C CT3 HA 0.0000 3 0.00 ! ALLOW PEP 1793 ! LK for autogenerate dihe, sp2-methyl, no dihedral potential 1794NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1795 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1796NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1797 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1798NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO 1799 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1800NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1801 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1802NH2 CC CP1 HB 0.4000 1 180.00 ! ALLOW PEP PRO 1803 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1804NH2 CC CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1805 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1806NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO 1807 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1808NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1809 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1810NH2 CC CT2 HA 0.0000 3 180.00 ! ALLOW POL 1811 ! adm jr., 8/13/90 acetamide geometry and vibrations 1812NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1813 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1814NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO 1815 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93 1816NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO 1817 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1818NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO 1819 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1820NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO 1821 ! adm jr. 3/24/92, for PRES GLYP 1822NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO 1823 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 1824NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO 1825 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1826NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO 1827 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1828NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO 1829 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1830NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1831 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1832NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1833 ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA 1834NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO 1835 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1836NR1 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1837 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1838NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1839 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1840NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1841 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1842NR1 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1843 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1844NR1 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1845 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1846NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO 1847 ! his, ADM JR., 7/20/89 1848NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO 1849 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1850NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO 1851 ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA 1852NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO 1853 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 1854NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO 1855 ! his, ADM JR., 7/20/89 1856NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1857 ! HIS CB-CG TORSION, 1858NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1859 ! HIS CB-CG TORSION, 1860NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1861 ! HIS CB-CG TORSION, 1862NR2 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1863 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1864NR2 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1865 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1866NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO 1867 ! his, ADM JR., 7/20/89 1868NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO 1869 ! his, ADM JR., 7/20/89 1870NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO 1871 ! his, adm jr., 6/27/90 1872NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO 1873 ! his, adm jr., 6/27/90 1874NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO 1875 ! his, adm jr., 6/27/90 1876NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO 1877 ! his, adm jr., 6/27/90 1878NR3 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO 1879 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1880NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO 1881 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1882NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO 1883 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1884NR3 CPH1 CT2 HA 0.1900 3 0.00 ! ALLOW ARO 1885 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1886NR3 CPH1 CT3 HA 0.1900 3 0.00 ! ALLOW ARO 1887 ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89 1888NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO 1889 ! his, ADM JR., 7/20/89 1890NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO 1891 ! his, adm jr., 6/27/90 1892NY CA CY CPT 4.0000 2 180.00 ! ALLOW ARO 1893 ! JWK 05/14/91 fit to indole 1894NY CA CY CT2 3.5000 2 180.00 ! ALLOW ARO 1895 ! JWK 1896NY CA CY HA 3.5000 2 180.00 ! ALLOW ARO 1897 ! JWK 09/05/89 1898NY CA CY HP 3.5000 2 180.00 ! ALLOW ARO 1899 ! JWK indole 05/14/91 1900NY CPT CA CA 2.8000 2 180.00 ! ALLOW ARO 1901 ! JWK 05/14/91 fit to indole 1902NY CPT CA HA 4.0000 2 180.00 ! ALLOW ARO 1903 ! JWK 09/05/89 1904NY CPT CA HP 3.0000 2 180.00 ! ALLOW ARO 1905 ! JWK 05/14/91 fit to indole 1906NY CPT CPT CA 10.0000 2 180.00 ! ALLOW ARO 1907 ! JWK 05/14/91 fit to indole 1908NY CPT CPT CY 5.0000 2 180.00 ! ALLOW ARO 1909 ! JWK 05/14/91 fit to indole 1910O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO 1911 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1912O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1913 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1914O C CP1 HB 0.4000 1 0.00 ! ALLOW PEP PRO 1915 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1916O C CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1917 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1918O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1919 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1920O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP 1921 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1922O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP 1923 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1924O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP 1925 ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c 1926O C CT1 HB 0.0000 1 0.00 ! ALLOW PEP 1927 ! Alanine Dipeptide ab initio calc's (LK) 1928O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP 1929 ! Alanine Dipeptide ab initio calc's (LK) 1930O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO 1931 ! Backbone parameter set made complete RLD 8/8/90 1932O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP 1933 ! from O C CT1 CT2, for lactams, adm jr. 1934O C CT2 HA 0.0000 3 180.00 ! ALLOW POL 1935 ! adm jr., 8/13/90 acetamide geometry and vibrations 1936O C CT2 HB 0.0000 1 0.00 ! ALLOW PEP 1937 ! Alanine Dipeptide ab initio calc's (LK) 1938O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP 1939 ! Alanine Dipeptide ab initio calc's (LK) 1940O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO 1941 ! Backbone parameter set made complete RLD 8/8/90 1942O C CT3 HA 0.0000 3 180.00 ! ALLOW POL 1943 ! adm jr., 8/13/90 acetamide geometry and vibrations 1944O C N CP1 2.7500 2 180.00 ! ALLOW PRO 1945 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1946O C N CP1 0.3000 4 0.00 ! ALLOW PRO 1947 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1948O C N CP3 2.7500 2 180.00 ! ALLOW PRO 1949 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1950O C N CP3 0.3000 4 0.00 ! ALLOW PRO 1951 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1952O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP 1953 ! Gives appropriate NMA cis/trans barrier. (LK) 1954O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP 1955 ! Gives appropriate NMA cis/trans barrier. (LK) 1956O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP 1957 ! Gives appropriate NMA cis/trans barrier. (LK) 1958O C NH1 H 2.5000 2 180.00 ! ALLOW PEP 1959 ! Gives appropriate NMA cis/trans barrier. (LK) 1960O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO 1961 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1962O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO 1963 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1964O CC CP1 HB 0.4000 1 0.00 ! ALLOW PEP PRO 1965 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1966O CC CP1 HB 0.6000 2 0.00 ! ALLOW PEP PRO 1967 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1968O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO 1969 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1970O CC CT2 HA 0.0000 3 180.00 ! ALLOW POL 1971 ! adm jr. 4/05/91, for asn,asp,gln,glu and cters 1972O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO 1973 ! adm jr. 4/10/91, acetamide update 1974OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL 1975 ! adm jr. 3/19/92, from lipid methyl acetate 1976OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL 1977 ! adm jr. 3/19/92, from lipid methyl acetate 1978OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL 1979 ! adm jr. 3/19/92, from lipid methyl acetate 1980OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL 1981 ! adm jr. 3/19/92, from lipid methyl acetate 1982OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1983 ! adm jr. 8/27/91, phenoxide 1984OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO 1985 ! adm jr. 8/27/91, phenoxide 1986OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL 1987 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1988OC CC CP1 HB 0.1600 3 0.00 ! ALLOW PEP PRO POL 1989 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1990OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL 1991 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1992OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL 1993 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 1994OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO 1995 ! adm jr. 4/17/94, zwitterionic glycine 1996OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO 1997 ! adm jr. 4/17/94, zwitterionic glycine 1998OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO 1999 ! JES 8/25/89 phenol 2000OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO 2001 ! JES 8/25/89 phenol 2002S CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION 2003 ! DTN 8/24/90 2004SM CT2 CT2 HA 0.0100 3 0.00 ! ALLOW ALI SUL ION 2005 ! DTN 8/24/90 2006SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI 2007 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 2008SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI 2009 ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 2010SM SM CT2 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION 2011 ! expt. dimethyldisulfide, 3/26/92 (FL) 2012SM SM CT3 HA 0.1580 3 0.00 ! ALLOW ALI SUL ION 2013 ! expt. dimethyldisulfide, 3/26/92 (FL) 2014SS CS CT3 HA 0.1500 3 0.00 ! ALLOW SUL 2015 ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 2016X C C X 4.0000 2 180.00 ! ALLOW HEM 2017 ! Heme (6-liganded): substituents (KK 05/13/91) 2018X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO 2019 ! 9.0->2.25 GUANIDINIUM (KK) 2020X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC 2021 ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier 2022X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL 2023 ! adm jr. 3/19/92, from lipid methyl acetate 2024X CE1 CE1 X 5.2000 2 180.00 ! 2025! for butene, yin/adm jr., 12/95 2026X CE2 CE2 X 0.0000 2 180.00 ! 2027! for ethene, yin/adm jr., 12/95 2028X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO 2029 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2030X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP 2031 ! changed to 0.0 RLD 5/19/92 2032X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP 2033 ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 2034X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO 2035 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2036X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO 2037 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2038X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO 2039 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2040X CPA CPB X 0.0000 2 0.00 ! ALLOW HEM 2041 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 2042X CPA CPM X 0.0000 2 0.00 ! ALLOW HEM 2043 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 2044X CPB C X 3.0000 2 180.00 ! ALLOW HEM 2045 ! Heme (6-liganded): substituents (KK 05/13/91) 2046X CPB CPB X 0.0000 2 0.00 ! ALLOW HEM 2047 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 2048X CPB CT2 X 0.0000 6 0.00 ! ALLOW HEM 2049 ! Heme (6-liganded): substituents (KK 05/13/91) 2050X CPB CT3 X 0.0000 6 0.00 ! ALLOW HEM 2051 ! Heme (6-liganded): substituents (KK 05/13/91) 2052X CPT CPT X 0.0000 2 180.00 ! ALLOW ARO 2053 ! JWK indole 05/14/91 2054X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP 2055 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 2056X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP 2057 ! adm jr. 3/19/92, from lipid methyl acetate 2058X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI 2059 ! alkane update, adm jr., 3/2/92 2060X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI 2061 ! alkane update, adm jr., 3/2/92 2062X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI 2063 ! alkane update, adm jr., 3/2/92 2064X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL 2065 ! 0.715->0.10 METHYLAMMONIUM (KK) 2066X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 2067 ! EMB 11/21/89 methanol vib fit 2068X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL 2069 ! adm jr. 3/19/92, from lipid methyl acetate 2070X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO 2071 ! toluene, adm jr., 3/7/92 2072X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP 2073 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 2074X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP 2075 ! adm jr. 3/19/92, from lipid methyl acetate 2076X CT2 CT2 X 0.1950 3 0.00 ! ALLOW ALI 2077 ! alkane update, adm jr., 3/2/92 2078X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI 2079 ! rotation barrier in Ethane (SF) 2080X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL 2081 ! methylguanidinium, adm jr., 3/26/92 2082X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL 2083 ! 0.715->0.10 METHYLAMMONIUM (KK) 2084X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 2085 ! EMB 11/21/89 methanol vib fit 2086X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL 2087 ! adm jr. 3/19/92, from lipid methyl acetate 2088X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO 2089 ! toluene, adm jr., 3/7/92 2090X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP 2091 ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK) 2092X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP 2093 ! adm jr. 3/19/92, from lipid methyl acetate 2094X CT3 CT3 X 0.1550 3 0.00 ! ALLOW ALI 2095 ! alkane update, adm jr., 3/2/92 2096X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL 2097 ! methylguanidinium, adm jr., 3/26/92 2098X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL 2099 ! methylamine geom/freq, adm jr., 6/2/92 2100X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL 2101 ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 2102X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO 2103 ! EMB 11/21/89 methanol vib fit 2104X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL 2105 ! adm jr. 3/19/92, from lipid methyl acetate 2106X FE CM X 0.0500 4 0.00 ! ALLOW HEM 2107 ! Heme (6-liganded): ligands (KK 05/13/91) 2108X FE NPH X 0.0000 2 0.00 ! ALLOW HEM 2109 ! Heme (6-liganded): for "ic para" only (KK 05/13/91) 2110X FE OM X 0.0000 4 0.00 ! ALLOW HEM 2111 ! Heme (6-liganded): ligands (KK 05/13/91) 2112X NPH CPA X 0.0000 2 0.00 ! ALLOW HEM 2113 ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91) 2114!lipids section 2115X CTL1 OHL X 0.14 3 0.00 ! glycerol 2116X CTL2 OHL X 0.14 3 0.00 ! glycerol 2117X CTL3 OHL X 0.14 3 0.00 ! glycerol 2118OBL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid 2119OBL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid 2120OSL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid 2121OSL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid 2122OBL CL OSL CTL1 0.965 1 180.00 ! methyl acetate 2123OBL CL OSL CTL1 3.85 2 180.00 ! methyl acetate 2124OBL CL OSL CTL2 0.965 1 180.00 ! methyl acetate 2125OBL CL OSL CTL2 3.85 2 180.00 ! methyl acetate 2126OBL CL OSL CTL3 0.965 1 180.00 ! methyl acetate 2127OBL CL OSL CTL3 3.85 2 180.00 ! methyl acetate 2128X CL OSL X 2.05 2 180.00 ! methyl acetate 2129X CTL2 CL X 0.05 6 180.00 ! methyl acetate 2130X CTL3 CL X 0.05 6 180.00 ! methyl acetate 2131X CL OHL X 2.05 2 180.00 ! acetic acid 2132HAL2 CTL2 CL OHL 0.00 6 180.00 2133HAL3 CTL3 CL OHL 0.00 6 180.00 2134OSL PL OSL CTL2 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr. 2135OSL PL OSL CTL2 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr. 2136OSL PL OSL CTL2 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr. 2137O2L PL OSL CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. 2138OSL PL OSL CTL3 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr. 2139OSL PL OSL CTL3 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr. 2140OSL PL OSL CTL3 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr. 2141O2L PL OSL CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr. 2142OHL PL OSL CTL2 0.95 2 0.00 ! terminal phosphate 2143OHL PL OSL CTL2 0.50 3 0.00 ! terminal phosphate 2144OHL PL OSL CTL3 0.95 2 0.00 ! terminal phosphate 2145OHL PL OSL CTL3 0.50 3 0.00 ! terminal phosphate 2146X OHL PL X 0.30 3 0.00 ! terminal phosphate 2147X CTL1 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. 2148X CTL2 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. 2149X CTL3 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr. 2150CTL3 CTL2 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 2151CTL2 CTL2 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 2152CTL3 CTL1 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 2153CTL2 CTL1 OSL CL 0.7 1 180.00 ! ethyl acetate, 12/92 2154CTL1 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 2155CTL1 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 2156CTL2 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 2157CTL2 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 2158CTL3 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 2159CTL3 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 2160X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium 2161X CTL5 NTL X 0.23 3 0.00 ! tetramethylammonium 2162X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine 2163NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine 2164NH3L CTL2 CTL2 OSL 0.7 1 180.00 ! ethanolamine 2165NTL CTL2 CTL2 OHL 4.3 1 180.00 ! choline, 12/92 2166NTL CTL2 CTL2 OHL -0.4 3 180.00 ! choline, 12/92 2167NTL CTL2 CTL2 OSL 3.3 1 180.00 ! choline, 12/92 2168NTL CTL2 CTL2 OSL -0.4 3 180.00 ! choline, 12/92 2169X CTL1 CTL1 X 0.200 3 0.00 ! alkane, 3/92 2170X CTL1 CTL2 X 0.200 3 0.00 ! alkane, 3/92 2171X CTL1 CTL3 X 0.200 3 0.00 ! alkane, 3/92 2172X CTL2 CTL2 X 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell 2173X CTL2 CTL3 X 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell 2174X CTL3 CTL3 X 0.1525 3 0.00 ! alkane, 4/98, yin and mackerell 2175CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer 2176CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. 2177CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. 2178CTL2 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr. 2179CTL2 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. 2180CTL2 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. 2181CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr. 2182CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. 2183CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. 2184HAL3 CTL3 OSL SL 0.00 3 0.00 ! methylsulfate 2185CTL2 OSL SL O2L 0.00 3 0.00 ! methylsulfate 2186CTL3 OSL SL O2L 0.00 3 0.00 ! methylsulfate 2187HEL1 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update 2188CTL3 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update 2189X CEL1 CEL1 X 0.1300 1 180.00 ! 2-butene, adm jr., 8/98 update 2190X CEL1 CEL1 X 24.0000 2 180.00 ! 2-butene, adm jr., 8/98 update 2191X CEL2 CEL2 X 4.9000 2 180.00 ! ethene, yin,adm jr., 12/95 2192CTL2 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 2193CTL3 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 2194HEL1 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 2195CEL1 CEL1 CTL2 HAL2 0.0300 3 0.00 ! butene, yin,adm jr., 12/95 2196CEL1 CEL1 CTL3 HAL3 0.0300 3 0.00 ! butene, yin,adm jr., 12/95 2197CEL1 CEL1 CTL2 CTL2 0.4000 3 0.00 ! 1-butene, adm jr., 8/98 update 2198CEL2 CEL1 CTL2 CTL2 0.4000 3 0.00 ! 1-butene, adm jr., 8/98 update 2199CEL2 CEL1 CTL2 CTL3 0.4000 3 0.00 ! 1-butene, adm jr., 8/98 update 2200CEL2 CEL1 CTL2 HAL2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95 2201CEL2 CEL1 CTL3 HAL3 0.050 3 180.00 ! propene, yin,adm jr., 12/95 2202HEL1 CEL1 CTL2 CTL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 2203HEL1 CEL1 CTL2 CTL3 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 2204HEL1 CEL1 CTL2 HAL2 0.8700 3 0.00 ! butene, yin,adm jr., 12/95 2205HEL1 CEL1 CTL3 HAL3 0.3400 3 0.00 ! butene, yin,adm jr., 12/95 2206 2207IMPROPER 2208! 2209!V(improper) = Kpsi(psi - psi0)**2 2210! 2211!Kpsi: kcal/mole/rad**2 2212!psi0: degrees 2213!note that the second column of numbers (0) is ignored 2214! 2215!atom types Kpsi psi0 2216! 2217CPB CPA NPH CPA 20.8000 0 0.0000 ! ALLOW HEM 2218 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2219CPB X X C 90.0000 0 0.0000 ! ALLOW HEM 2220 ! Heme (6-liganded): substituents (KK 05/13/91) 2221CT2 X X CPB 90.0000 0 0.0000 ! ALLOW HEM 2222 ! Heme (6-liganded): substituents (KK 05/13/91) 2223CT3 X X CPB 90.0000 0 0.0000 ! ALLOW HEM 2224 ! Heme (6-liganded): substituents (KK 05/13/91) 2225HA C C HA 20.0000 0 0.0000 ! ALLOW PEP POL ARO 2226 ! Heme vinyl substituent (KK, from propene (JCS)) 2227HA CPA CPA CPM 29.4000 0 0.0000 ! ALLOW HEM 2228 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2229HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO 2230 ! Heme (6-liganded): substituents (KK 05/13/91) 2231HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO 2232 ! Heme vinyl substituent (KK, from propene (JCS)) 2233HE2 HE2 CE2 CE2 3.0 0 0.00 ! 2234! for ethene, yin/adm jr., 12/95 2235HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO 2236 ! his, adm jr., 7/05/90 2237HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO 2238 ! his, adm jr., 7/05/90 2239HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 2240 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2241HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO 2242 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2243HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO 2244 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2245HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 2246 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2247HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO 2248 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2249N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO 2250 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 2251NC2 X X C 40.0000 0 0.0000 ! ALLOW PEP POL ARO 2252 ! 5.75->40.0 GUANIDINIUM (KK) 2253NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO 2254 ! NMA Vibrational Modes (LK) 2255NH2 X X H 4.0000 0 0.0000 ! ALLOW POL 2256 ! adm jr., 8/13/90 acetamide geometry and vibrations 2257NPH CPA CPA FE 137.4000 0 0.0000 ! ALLOW HEM 2258 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2259NPH CPA CPB CPB 40.6000 0 0.0000 ! ALLOW HEM 2260 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2261NPH CPA CPM CPA 18.3000 0 0.0000 ! ALLOW HEM 2262 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2263NPH CPM CPB CPA 32.7000 0 0.0000 ! ALLOW HEM 2264 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2265NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO 2266 ! his, adm jr., 7/05/90 2267NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO 2268 ! his, adm jr., 7/05/90 2269NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO 2270 ! his, adm jr., 6/27/90 2271NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO 2272 ! his, adm jr., 6/27/90 2273NY CA CY CPT 100.0000 0 0.0000 ! ALLOW ARO 2274 !adm jr., 5/15/91, indole 3-21G HE1 out-of-plane surf. 2275O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 2276 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 2277O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2278 ! adm jr., 8/13/90 acetamide geometry and vibrations 2279O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2280 ! adm jr., 8/13/90 acetamide geometry and vibrations 2281O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2282 ! adm jr., 8/13/90 acetamide geometry and vibrations 2283O HA NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 2284 ! adm jr., 5/13/91, formamide geometry and vibrations 2285O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO 2286 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 2287O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO 2288 ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92 2289O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2290 ! adm jr., 8/13/90 acetamide geometry and vibrations 2291O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2292 ! adm jr., 8/13/90 acetamide geometry and vibrations 2293O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL 2294 ! adm jr., 8/13/90 acetamide geometry and vibrations 2295O NH2 HA CC 45.0000 0 0.0000 ! ALLOW PEP POL 2296 ! adm jr., 5/13/91, formamide geometry and vibrations 2297O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO 2298 ! NMA Vibrational Modes (LK) 2299OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL 2300 ! adm jr., 10/17/90, acetic acid vibrations 2301OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2302 ! 90.0->96.0 acetate, single impr (KK) 2303CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2304 ! 90.0->96.0 acetate, single impr (KK) 2305CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2306 ! 90.0->96.0 acetate, single impr (KK) 2307CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION 2308 ! 90.0->96.0 acetate, single impr (KK) 2309!lipids section 2310OBL X X CL 100.00 0 0.00 ! acetic acid 2311HEL2 HEL2 CEL2 CEL2 3.00 0 0.00 ! ethene, yin,adm jr., 12/95 2312OCL X X CL 96.00 0 0.00 ! acetate 2313 2314NONBONDED 2315 !adm jr., 5/08/91, suggested cutoff scheme 2316! 2317!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] 2318! 2319!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) 2320!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j 2321! 2322!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 2323! 2324C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO 2325 ! NMA pure solvent, adm jr., 3/3/93 2326CA 0.000000 -0.070000 1.992400 ! ALLOW ARO 2327 ! benzene (JES) 2328CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO 2329 ! adm jr. 3/3/92, acetic acid heat of solvation 2330CD 0.000000 -0.070000 2.000000 ! ALLOW POL 2331 ! adm jr. 3/19/92, acetate a.i. and dH of solvation 2332CE1 0.000000 -0.068000 2.090000 ! 2333! for propene, yin/adm jr., 12/95 2334CE2 0.000000 -0.064000 2.080000 ! 2335! for ethene, yin/adm jr., 12/95 2336CM 0.000000 -0.110000 2.100000 ! ALLOW HEM 2337 ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) 2338CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2339 ! alkane update, adm jr., 3/2/92 2340CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2341 ! alkane update, adm jr., 3/2/92 2342CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2343 ! alkane update, adm jr., 3/2/92 2344CPA 0.000000 -0.090000 1.800000 ! ALLOW HEM 2345 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2346CPB 0.000000 -0.090000 1.800000 ! ALLOW HEM 2347 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2348CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO 2349 ! adm jr., 10/23/91, imidazole solvation and sublimation 2350CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO 2351 ! adm jr., 10/23/91, imidazole solvation and sublimation 2352CPM 0.000000 -0.090000 1.800000 ! ALLOW HEM 2353 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2354CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 ! ALLOW ARO 2355 ! benzene (JES) 2356CS 0.000000 -0.110000 2.200000 ! ALLOW SUL 2357 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 2358CT1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2359 ! isobutane pure solvent properties, adm jr, 2/3/92 2360CT2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2361 ! propane pure solvent properties, adm jr, 2/3/92 2362CT3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2363 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2364CY 0.000000 -0.070000 1.992400 ! ALLOW ARO 2365 ! TRP, JWK 08/29/89 2366! carbon wildcards, following atom order is essential for accurate results 2367!C* 0.000000 -0.070000 2.000000 2368!CP% 0.000000 -0.090000 1.800000 2369!C%1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 2370!C%2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 2371!C%3 0.000000 -0.080000 2.060000 0.000000 -0.010000 1.900000 2372!CPH+ 0.000000 -0.050000 1.800000 2373!C 0.000000 -0.110000 2.000000 2374!CA 0.000000 -0.070000 1.992400 2375!CE1 0.000000 -0.068000 2.090000 2376!CE2 0.000000 -0.064000 2.080000 2377!CM 0.000000 -0.110000 2.100000 2378!CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI 2379!CPT 0.000000 -0.090000 1.800000 0.000000 -0.090000 1.900000 2380!CS 0.000000 -0.110000 2.200000 2381!CY 0.000000 -0.070000 1.992400 2382 2383H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC 2384 ! same as TIP3P hydrogen, adm jr., 7/20/89 2385HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC 2386 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2387HE1 0.000000 -0.031000 1.250000 ! 2388! for propene, yin/adm jr., 12/95 2389HE2 0.000000 -0.026000 1.260000 ! 2390! for ethene, yin/adm jr., 12/95 2391HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC 2392 ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 2393HC 0.000000 -0.046000 0.224500 ! ALLOW POL 2394 ! new, small polar Hydrogen, see also adm jr. JG 8/27/89 2395HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO 2396 ! JES 8/25/89 values from Jorgensen fit to hydration energy 2397HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO 2398 ! adm jr., 6/27/90, his 2399HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO 2400 ! adm jr., 6/27/90, his 2401HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO 2402 ! adm jr., 3/24/92, maintain old aliphatic H VDW params 2403HS 0.000000 -0.100000 0.450000 ! ALLOW SUL 2404 ! methanethiol pure solvent, adm jr., 6/22/92 2405HT 0.000000 -0.046000 0.224500 ! ALLOW WAT 2406 !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete 2407! hydrogen wildcards 2408!H* 0.000000 -0.046000 0.224500 2409!HA 0.000000 -0.022000 1.320000 2410!HE1 0.000000 -0.031000 1.250000 2411!HE2 0.000000 -0.026000 1.260000 2412!HB 0.000000 -0.022000 1.320000 2413!HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 2414!HR1 0.000000 -0.046000 0.900000 2415!HR2 0.000000 -0.046000 0.700000 2416!HR3 0.000000 -0.007800 1.468000 2417!HS 0.000000 -0.100000 0.450000 2418! 2419N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO 2420 ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 2421NC2 0.000000 -0.200000 1.850000 ! ALLOW POL 2422 ! JG 8/27/89; note: NH1 in ARG was changed to NC2. 2423NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO 2424 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 2425NH2 0.000000 -0.200000 1.850000 ! ALLOW POL 2426 ! adm jr. 2427NH3 0.000000 -0.200000 1.850000 ! ALLOW POL 2428 ! adm jr. 2429NP 0.000000 -0.200000 1.850000 ! ALLOW PRO 2430 ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90 2431NPH 0.000000 -0.200000 1.850000 ! ALLOW HEM 2432 ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91) 2433NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO 2434 ! His, adm jr., 9/4/89 2435NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO 2436 ! His, adm jr., 9/4/89 2437NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO 2438 ! His, adm jr., 9/4/89 2439NY 0.000000 -0.200000 1.850000 ! ALLOW ARO 2440 ! trp, JWK 2441! nitrogen wildcards 2442!N* 0.000000 -0.200000 1.850000 2443!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 2444!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 2445! 2446O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL 2447 ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) 2448OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO 2449 ! adm jr., 10/17/90, acetic acid carbonyl O 2450OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION 2451 ! JG 8/27/89 2452OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO 2453 ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P) 2454OM 0.000000 -0.120000 1.700000 ! ALLOW HEM 2455 ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91) 2456OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO 2457 ! adm jr. 9/17/90, avoid O* wildcard 2458OT 0.000000 -0.152100 1.768200 ! ALLOW WAT 2459 !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete 2460! oxygen wildcards 2461!O* 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 2462!OC 0.000000 -0.120000 1.700000 2463!OH1 0.000000 -0.152100 1.770000 2464!OM 0.000000 -0.120000 1.700000 2465!OS 0.000000 -0.152100 1.770000 2466!OT 0.000000 -0.152100 1.768200 2467 2468!CAL 0.000000 -0.120000 1.710000 ! ALLOW ION 2469! !Calcium (BP) 2470FE 0.010000 0.000000 0.650000 ! ALLOW HEM 2471 ! Heme (6-liganded): Iron atom (KK 05/13/91) 2472S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION 2473 ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent 2474SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION 2475 ! adm jr., 3/3/92, dimethyldisulphide pure solvent 2476SS 0.000000 -0.470000 2.200000 ! ALLOW SUL 2477 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 2478ZN 0.000000 -0.250000 1.090000 ! ALLOW ION 2479 ! RHS March 18, 1990 2480DUM 0.000000 -0.000000 0.000000 ! 2481 ! dummy atom 2482HE 0.000000 -0.021270 1.4800 ! 2483 ! helium, experimental pot. energy surface, adm jr., 12/95 2484NE 0.000000 -0.086000 1.5300 2485 ! neon, semiempirical pot. energy surface, adm jr., 12/95 2486!lipids section 2487HOL 0.0 -0.046 0.2245 2488HAL1 0.0 -0.022 1.3200 ! alkane, 3/92 2489HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 2490HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 2491HCL 0.0 -0.046 0.2245 ! ethanolamine 2492!HT 0.0 -0.046 0.2245 2493HL 0.0 -0.046 0.7 ! polar H on NC4+ 2494HEL1 0.0 -0.031 1.25 ! alkene, yin,adm jr., 12/95 2495HEL2 0.0 -0.026 1.26 ! alkene, yin,adm jr., 12/95 2496! 2497CL 0.0 -0.070 2.00 ! methyl acetate update 2498CTL1 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! alkane, 3/92 2499CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. 2500CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. 2501CTL5 0.0 -0.0800 2.06 0.0 -0.01 1.9 ! old CTL3 2502 ! maintained for tetramethylammonium 2503CEL1 0.0 -0.068 2.09 ! alkene, yin,adm jr., 12/95 2504CEL2 0.0 -0.064 2.08 ! alkene, yin,adm jr., 12/95 2505! 2506OBL 0.0 -0.12 1.70 0.0 -0.12 1.4 2507OCL 0.0 -0.12 1.70 2508O2L 0.0 -0.12 1.70 2509OHL 0.0 -0.1521 1.77 2510OSL 0.0 -0.1521 1.77 2511!OT 0.0 -0.1521 1.7682 2512! 2513NH3L 0.0 -0.20 1.85 ! ethanolamine 2514NTL 0.0 -0.20 1.85 ! as all other nitogens 2515! 2516SL 0.0 -0.47 2.1 ! methylsulfate 2517PL 0.0 -0.585 2.15 ! ADM Jr. 2518!DUM 0.0 -0.00 0.0 ! dummy atom 2519! 2520! ions, note lack of NBFIXes 2521! 2522SOD 0.0 -0.0469 1.36375 ! sodium 2523 ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol 2524POT 0.0 -0.0870 1.76375 ! potassium 2525 ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol 2526CLA 0.0 -0.150 2.27 ! chloride 2527 ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol 2528CAL 0.0 -0.120 1.367 ! Calcium 2529 ! S. Marchand and B. Roux, dA = -384.8 kcal/mol 2530MG 0.0 -0.0150 1.18500 ! Magnesium 2531 ! B. Roux dA = -441.65 2532CES 0.0 -0.1900 2.100 2533 ! Cesium, so far untested. 2534 2535HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use 2536 ! READ PARAM APPEND CARD 2537 ! to append hbond parameters from the file: par_hbond.inp 2538 2539END 2540