1; OPLS atom types and masses. 2; Atom types are named opls_X, where X is the OPLS number. 3; The opls_ prefix is to avoid users confusing atom types 4; (always prefixed) with atom numbers in molecules (never prefixed). 5; 6; Types 1-134 are from the united-atom OPLS, which can be 7; useful for solvents and/or CH2 optimizations (e.g. in lipids). 8; Explicit all-atom parameters start with opls_135. 9; Note: For UA amide parameters - 10; NMA - types 1,2,3,4,7,39 11; Formamide 131,2,12,13 12; DMF 131,2,3,132 13; Acetamide 1,2,7,12,13 14; 15; Types 1-65 are united-atom parameters for proteins, 16; see JACS 110, 1657 (1988). 17; 18 opls_001 12.01100 ; 19 opls_002 15.99940 ; 20 opls_003 14.00670 ; 21 opls_004 1.00800 ; 22 opls_005 14.02700 ; 23 opls_006 13.01900 ; 24 opls_007 15.03500 ; 25 opls_008 13.01900 ; 26 opls_009 14.02700 ; 27 opls_010 15.03500 ; 28 opls_011 12.01100 ; 29 opls_012 14.00670 ; 30 opls_013 1.00800 ; 31 opls_014 13.01900 ; 32 opls_015 14.02700 ; 33 opls_016 14.02700 ; 34 opls_017 12.01100 ; 35 opls_018 15.99940 ; 36 opls_019 14.02700 ; 37 opls_020 14.00670 ; 38 opls_021 1.00800 ; 39 opls_022 14.02700 ; 40 opls_023 15.99940 ; 41 opls_024 1.00800 ; 42 opls_025 13.01900 ; 43 opls_026 12.01100 ; 44 opls_027 14.02700 ; 45 opls_028 14.02700 ; 46 opls_029 13.01900 ; 47 opls_030 13.01900 ; 48 opls_031 14.02700 ; 49 opls_032 32.06000 ; 50 opls_033 1.00800 ; 51 opls_034 14.02700 ; 52 opls_035 32.06000 ; 53 opls_036 15.03500 ; 54 opls_037 14.02700 ; 55 opls_038 32.06000 ; 56 opls_039 15.03500 ; 57 opls_040 14.00670 ; 58 opls_041 1.00800 ; 59 opls_042 14.00670 ; 60 opls_043 12.01100 ; 61 opls_044 12.01100 ; 62 opls_045 12.01100 ; 63 opls_046 14.00670 ; 64 opls_047 1.00800 ; 65 opls_048 12.01100 ; 66 opls_049 12.01100 ; 67 opls_050 12.01100 ; 68 opls_051 14.00670 ; 69 opls_052 1.00800 ; 70 opls_053 12.01100 ; 71 opls_054 14.00670 ; 72 opls_055 1.00800 ; 73 opls_056 14.02700 ; 74 opls_057 14.02700 ; 75 opls_058 12.01100 ; C in COOR ester JPC3315(91) 76 opls_059 15.99940 ; O= in COOR ester 77 opls_060 13.01900 ; 78 opls_061 14.02700 ; 79 opls_062 15.99940 ; O- in COOR ester 80 opls_063 15.03500 ; CH3 in COOCH3 81 opls_064 12.01100 ; 82 opls_065 15.03500 ; 83 opls_066 16.04300 ; CH4 JACS,106,6638 (1984) 84 opls_067 15.03500 ; CH3 (C1) ETHANE 85 opls_068 15.03500 ; CH3 (C2) N-ALKANES 86 opls_069 15.03500 ; CH3 (C3) ISOBUTANE 87 opls_070 15.03500 ; CH3 (C4) NEOPENTANE 88 opls_071 14.02700 ; CH2 (SP3) ALKANES 89 opls_072 14.02700 ; CH2 (SP2) 1-ALKENES 90 opls_073 13.01900 ; CH (SP3) ISOBUTANE 91 opls_074 13.01900 ; CH (SP2) 2-ALKENES 92 opls_075 13.01900 ; CH (AROM) BENZENOID united atom 93 opls_076 12.01100 ; C (SP3) NEOPENTANE 94 opls_077 12.01100 ; C (SP2) ISOBUTENE 95 opls_078 15.99940 ; O ALCOHOLS JPC,90,1276 (1986) 96 opls_079 1.00800 ; H(O) ALCOHOLS JPC,90,1276 (1986) 97 opls_080 15.03500 ; CH3 IN METHANOL JPC,90,1276 (1986) 98 opls_081 14.02700 ; CH2 IN ETHANOL JPC,90,1276 (1986) 99 opls_082 32.06000 ; S IN H2S JPC,90,6379 (1986) 100 opls_083 32.06000 ; S IN RSH JPC,90,6379 (1986) 101 opls_084 32.06000 ; S IN RSR JPC,90,6379 (1986) 102 opls_085 32.06000 ; S IN RSSR JPC,90,6379 (1986) 103 opls_086 1.00800 ; H IN H2S JPC,90,6379 (1986) 104 opls_087 1.00800 ; H(S) IN RSH JPC,90,6379 (1986) 105 opls_088 15.03500 ; CH3 IN CH3SH JPC,90,6379 (1986) 106 opls_089 14.02700 ; CH2 IN CH3CH2SH JPC,90,6379 (1986) 107 opls_090 15.03500 ; CH3 IN CH3SR JPC,90,6379 (1986) 108 opls_091 14.02700 ; CH2 IN RCH2SR JPC,90,6379 (1986) 109 opls_092 15.03500 ; CH3 IN CH3SSR JPC,90,6379 (1986) 110 opls_093 14.02700 ; CH2 IN RCH2SSR JPC,90,6379 (1986) 111 opls_094 14.00670 ; N IN CH3CN Mol.Phys.,63,547 (1988) 112 opls_095 12.01100 ; C IN CH3CN Mol.Phys.,63,547 (1988) 113 opls_096 15.03500 ; CH3 IN CH3CN Mol.Phys.,63,547 (1988) 114 opls_097 39.94800 ; Argon from Verlet & Weis Mol.Phys.,24,1013 (1972) For Ne and He, 115 opls_098 83.79800 ; Krypton from Verlet & Weis Mol.Phys.,24,1013 (1972) see types 129,130. 116 opls_099 131.29300 ; Xenon from Verlet & Weis Mol.Phys.,24,1013 (1972) 117 opls_101 14.00670 ; N (NH4+) JPC,90,2174 (1986) 118 opls_102 14.00670 ; N (RNH3+) JPC,90,2174 (1986) 119 opls_103 14.00670 ; N (R4N+) JPC,90,2174 (1986) 120 opls_104 1.00800 ; H (NH4+) JPC,90,2174 (1986) 121 opls_105 1.00800 ; H (RNH3+) JPC,90,2174 (1986) 122 opls_106 15.03500 ; United-atom CH3 (CH3NH3+) JPC 90,2174 (1986) 123 opls_107 15.03500 ; United-atom CH3 ((CH3)4N+) JPC 90,2174 (1986) 124 opls_108 15.99940 ; United-atom Ether O JCC,11,958 (1990) 125 opls_109 15.03500 ; United-atom Ether CH3 (-O) JCC,11,958 (1990) 126 opls_110 14.02700 ; United-atom Ether CH2 (-O) JCC,11,958 (1990) 127 opls_111 15.99940 ; O TIP3P Water 128 opls_112 1.00800 ; H TIP3P Water 129 opls_113 15.99940 ; O TIP4P Water 130 opls_114 1.00800 ; H TIP4P Water 131 opls_115 0.00000 ; M TIP4P Water 132 opls_116 15.99940 ; O SPC Water 133 opls_117 1.00800 ; H SPC Water 134 opls_118 15.99940 ; O TIP5P Water 135 opls_119 1.00800 ; H TIP5P Water 136 opls_120 0.00000 ; L TIP5P Water 137 opls_122 12.01100 ; C CCl4 138 opls_123 35.45300 ; Cl CCl4 139 opls_124 32.06000 ; S in UA DMSO 140 opls_125 15.99940 ; O in UA DMSO 141 opls_126 15.03500 ; CH3 in UA DMSO 142 opls_127 14.00670 ; Updated ammonia parameters - JPC B 2001, 105, 6474 143 opls_128 1.00800 ; Updated ammonia parameters - JPC B 2001, 105, 6474 144 opls_129 20.17970 ; Neon Hirschfelder (Wiley,1954) 145 opls_130 4.00260 ; Helium Hirschfelder (Wiley,1954) 146 opls_131 12.01100 ; C in C=O for UA formamide, DMF. 147 opls_132 15.03500 ; CH3 in HCON(CH3)2 DMF 148 opls_135 12.01100 ; alkane CH3 149 opls_136 12.01100 ; alkane CH2 150 opls_137 12.01100 ; alkane CH 151 opls_138 12.01100 ; alkane CH4 152 opls_139 12.01100 ; alkane C 153 opls_140 1.00800 ; alkane H. 154 opls_141 12.01100 ; alkene C (R2-C=) 155 opls_142 12.01100 ; alkene C (RH-C=) 156 opls_143 12.01100 ; alkene C (H2-C=) 157 opls_144 1.00800 ; alkene H (H-C=) 158 opls_145 12.01100 ; Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl 159 opls_145B 12.01100 ; Biphenyl C1 160 opls_146 1.00800 ; Benzene H - 12 site. 161 opls_147 12.01100 ; Naphthalene fusion C (C9) 162 opls_148 12.01100 ; C: CH3, toluene 163 opls_149 12.01100 ; C: CH2, ethyl benzene 164 opls_150 12.01100 ; diene =CH-CH=; use #178 for =CR-CR= 165 opls_151 35.45300 ; Cl in alkyl chlorides 166 opls_152 12.01100 ; RCH2Cl in alkyl chlorides 167 opls_153 1.00800 ; H in RCH2Cl in alkyl chlorides 168 opls_154 15.99940 ; all-atom O: mono alcohols 169 opls_155 1.00800 ; all-atom H(O): mono alcohols, OP(=O)2 170 opls_156 1.00800 ; all-atom H(C): methanol 171 opls_157 12.01100 ; all-atom C: CH3 & CH2, alcohols 172 opls_158 12.01100 ; all-atom C: CH, alcohols 173 opls_159 12.01100 ; all-atom C: C, alcohols 174 opls_160 12.01100 ; CH2 Trifluoroethanol 175 opls_161 12.01100 ; CF3 Trifluoroethanol 176 opls_162 15.99940 ; OH Trifluoroethanol 177 opls_163 1.00800 ; HO Trifluoroethanol 178 opls_164 18.99840 ; F Trifluoroethanol 179 opls_165 1.00800 ; H Trifluoroethanol 180 opls_166 12.01100 ; C(OH) phenol Use with all 181 opls_167 15.99940 ; O phenol atom C, H 145 & 146 182 opls_168 1.00800 ; H phenol 183 opls_169 15.99940 ; O: diols 184 opls_170 1.00800 ; H(O): diols 185 opls_171 15.99940 ; O: triols 186 opls_172 1.00800 ; H(O): triols 187 opls_173 12.01100 ; C(H2OH): triols 188 opls_174 12.01100 ; C(HROH): triols 189 opls_175 12.01100 ; C(R2OH): triols 190 opls_176 1.00800 ; H(CXOH): triols 191 opls_178 12.01100 ; diene =CR-CR=; use #150 for =CH-CH= 192 opls_179 15.99940 ; O: anisole 193 opls_180 15.99940 ; O: dialkyl ether 194 opls_181 12.01100 ; C(H3OR): methyl ether 195 opls_182 12.01100 ; C(H2OR): ethyl ether 196 opls_183 12.01100 ; C(HOR): i-Pr ether, allose 197 opls_184 12.01100 ; C(OR): t-Bu ether 198 opls_185 1.00800 ; H(COR): alpha H ether 199 opls_186 15.99940 ; O: acetal ether 200 opls_187 15.99940 ; O(H): hemiacetal 201 opls_188 1.00800 ; H(O): hemiacetal 202 opls_189 12.01100 ; C(H2O2): acetal OCH2O 203 opls_190 1.00800 ; H(CHO2): acetal OCH2O 204 opls_191 12.01100 ; C(H2O2): hemiacetal OCH2OH 205 opls_192 1.00800 ; H(CHO2): hemiacetal OCH2OH 206 opls_193 12.01100 ; C(HCO2): acetal OCHRO 207 opls_194 1.00800 ; H(CHO2): acetal OCHRO 208 opls_195 12.01100 ; C(HCO2): hemiacetal OCHROH 209 opls_196 1.00800 ; H(C2O2): hemiacetal OCHROH 210 opls_197 12.01100 ; C(C2O2): acetal OCRRO 211 opls_198 12.01100 ; C(C2O2): hemiacetal OCRROH 212 opls_199 12.01100 ; C(O,Me): anisole 213 opls_200 32.06000 ; all-atom S: thiols 214 opls_201 32.06000 ; S IN H2S JPC,90,6379 (1986) 215 opls_202 32.06000 ; all-atom S: sulfides, S=C 216 opls_203 32.06000 ; all-atom S: disulfides 217 opls_204 1.00800 ; all-atom H(S): thiols 218 opls_205 1.00800 ; H IN H2S JPC,90,6379 (1986) 219 opls_206 12.01100 ; all-atom C: CH2, thiols 220 opls_207 12.01100 ; all-atom C: CH, thiols 221 opls_208 12.01100 ; all-atom C: C, thiols 222 opls_209 12.01100 ; all-atom C: CH3, sulfides 223 opls_210 12.01100 ; all-atom C: CH2, sulfides 224 opls_211 12.01100 ; all-atom C: CH, sulfides 225 opls_212 12.01100 ; all-atom C: C, sulfides 226 opls_213 12.01100 ; all-atom C: CH3, disulfides 227 opls_214 12.01100 ; all-atom C: CH2, disulfides 228 opls_215 12.01100 ; all-atom C: CH, disulfides 229 opls_216 12.01100 ; all-atom C: C, disulfides 230 opls_217 12.01100 ; all-atom C: CH3, methanethiol 231 opls_218 12.01100 ; C in CH2OH - benzyl alcohols 232 opls_219 12.01100 ; C in CHROH - benzyl alcohols 233 opls_220 12.01100 ; C in CR2OH - benzyl alcohols 234 opls_221 12.01100 ; C(CH2OH) - benzyl alcohols 235 opls_222 32.06000 ; S in thioanisoles 236 opls_223 12.01100 ; C in RCH2NH2. Use #223B for AA Calpha. 237 opls_223B 12.01100 ; Gly Calpha 238 opls_224 12.01100 ; C in R2CHNH2. Use #224B for AA Calpha. 239 opls_224B 12.01100 ; Calpha in most AA (except Gly,Pro,Aib) 240 opls_225 12.01100 ; C in R3CNH2. Use #225B for AA Calpha. 241 opls_225B 12.01100 ; Aib Calpha. 242 opls_226 35.45300 ; chloroalkene Cl (ClH-C=) - see also #398 243 opls_227 12.01100 ; chloroalkene C (ClH-C=) 244 opls_228 12.01100 ; C(SMe) thioanisole 245 opls_229 12.01100 ; C on N: secondary N-CHR2 amide 246 opls_230 12.01100 ; C on N: secondary N-CR3 amide 247 opls_231 12.01100 ; C: C=O in benzophenone 248 opls_232 12.01100 ; C: C=O in benzaldehyde,acetophenone (CH) 249 opls_233 12.01100 ; C: C=O in acetophenone (CMe) 250 opls_234 12.01100 ; C: C=O in benzamide 251 opls_235 12.01100 ; C=O in amide, dmf, peptide bond 252 opls_236 15.99940 ; O: C=O in amide. Acyl R on C in amide is neutral - 253 opls_237 14.00670 ; N: primary amide. use alkane parameters. 254 opls_238 14.00670 ; N: secondary amide, peptide bond (see #279 for formyl H) 255 opls_239 14.00670 ; N: tertiary amide 256 opls_240 1.00800 ; H on N: primary amide 257 opls_241 1.00800 ; H on N: secondary amide 258 opls_242 12.01100 ; C on N: secondary N-Me amide 259 opls_243 12.01100 ; C on N: tertiary N-Me amide 260 opls_244 12.01100 ; C on N: secondary N-CH2R amide 261 opls_245 12.01100 ; C on N: tertiary N-CH2R amide, Pro CD 262 opls_246 12.01100 ; C on N: tertiary N-CHR2 amide, Pro CA 263 opls_247 12.01100 ; C in O=C(NH2)2 Urea 264 opls_248 15.99940 ; O in O=C(NH2)2 Urea Isr. J. Chem 265 opls_249 14.00670 ; N in O=C(NH2)2 Urea 33, 323 (93) 266 opls_250 1.00800 ; H in O=C(NH2)2 Urea 267 opls_251 14.00670 ; N in imide 268 opls_252 12.01100 ; C(=O) in imide 269 opls_253 15.99940 ; O in imide 270 opls_254 1.00800 ; H(N) in imide 271 opls_255 1.00800 ; H(C) in formimide 272 opls_256 12.01100 ; C in CH3 imide 273 opls_257 12.01100 ; C in RCH2 imide 274 opls_258 12.01100 ; C in R2CH imide 275 opls_259 12.01100 ; C in R3C imide 276 opls_260 12.01100 ; C(CN) benzonitrile 277 opls_261 12.01100 ; C(N) benzonitrile 278 opls_262 14.00670 ; N benzonitrile 279 opls_263 12.01100 ; C(Cl) chlorobenzene 280 opls_264 35.45300 ; Cl chlorobenzene 281 opls_265 14.00670 ; N: N-phenylacetamide 282 opls_266 12.01100 ; ipso C in N-phenylacetamide 283 opls_267 12.01100 ; Co in CCOOH carboxylic acid 284 opls_268 15.99940 ; Oh in CCOOH R in RCOOH is 285 opls_269 15.99940 ; Oc in CCOOH neutral; use #135-#140 286 opls_270 1.00800 ; H in CCOOH 287 opls_271 12.01100 ; C in COO- carboxylate 288 opls_272 15.99940 ; O: O in COO- carboxylate,peptide terminus 289 opls_273 12.01100 ; C: CH3, carboxylate ion 290 opls_274 12.01100 ; C: CH2, carboxylate ion 291 opls_275 12.01100 ; C: CH, carboxylate ion 292 opls_276 12.01100 ; C: C, carboxylate ion 293 opls_277 12.01100 ; AA C: aldehyde - for C-alpha use #135-#139 294 opls_278 15.99940 ; AA O: aldehyde 295 opls_279 1.00800 ; AA H-alpha in aldehyde & formamide 296 opls_280 12.01100 ; AA C: ketone - for C-alpha use #135-#139 297 opls_281 15.99940 ; AA O: ketone 298 opls_282 1.00800 ; AA H on C-alpha in ketone & aldehyde 299 opls_283 12.01100 ; CA on C-terminal ALA,CYS,SER,THR,HIS,ASP,ASN 300 opls_284 12.01100 ; CA on C-terminal GLY 301 opls_285 12.01100 ; CA on C-terminal PRO 302 opls_286 14.00670 ; N (NH4+) JPC,90,2174 (1986) 303 opls_287 14.00670 ; N (RNH3+) JPC,90,2174 (1986) 304 opls_288 14.00670 ; N (R4N+) JPC,90,2174 (1986) 305 opls_289 1.00800 ; H (NH4+) JPC,90,2174 (1986) 306 opls_290 1.00800 ; H (RNH3+) JPC,90,2174 (1986) 307 opls_291 12.01100 ; C in CH3NH3+ 308 opls_292 12.01100 ; C in RCH2NH3+ 309 opls_292B 12.01100 ; CA in GLY-NH3+ N-term. 310 opls_293 12.01100 ; C in R2CHNH3+ 311 opls_293B 12.01100 ; CA in NH3+ N-term, All AA except GLY & PRO 312 opls_294 12.01100 ; C in R3CNH3+ 313 opls_295 12.01100 ; AA C-alpha on N-term PRO 314 opls_296 12.01100 ; AA:C-delta in N-term PRO NH2+ 315 opls_297 12.01100 ; CT in CH3NH2+R 316 opls_298 12.01100 ; AA C-alpha in Gly zwitterion 317 opls_299 12.01100 ; AA C-alpha in Ala zwitterion 318 opls_300 14.00670 ; N: guanidinium NH2 319 opls_301 1.00800 ; H: guanidinium NH2 320 opls_302 12.01100 ; C: guanidinium C+ 321 opls_303 14.00670 ; N: guanidinium NHR 322 opls_304 1.00800 ; H: guanidinium NHR 323 opls_305 12.01100 ; C: CH3, methylguanidinium 324 opls_306 12.01100 ; C: CH3, ethylguanidinium 325 opls_307 12.01100 ; C: CH2(D), ARG, ethylguanidinium 326 opls_308 12.01100 ; C: CH2(G), ARG 327 opls_309 14.00670 ; N (R2NH2+), N-terminal PRO NH2+ 328 opls_310 1.00800 ; H (R2NH2+) 329 opls_311 14.00670 ; DAP N1 (Diaminopyridine) 330 opls_312 12.01100 ; DAP C2 331 opls_313 14.00670 ; DAP N-amine 332 opls_314 1.00800 ; DAP H-amine 333 opls_315 12.01100 ; DAP C3 334 opls_316 1.00800 ; DAP H3 335 opls_317 12.01100 ; DAP C4 336 opls_318 1.00800 ; DAP H4 337 opls_319 14.00670 ; Uracil & Thymine N1 - use #319B for nucleoside 338 opls_319B 14.00670 ; Uracil & Thymine N1 - only for nucleoside 339 opls_320 12.01100 ; Uracil & Thymine C2 340 opls_321 14.00670 ; Uracil & Thymine N3 341 opls_322 12.01100 ; Uracil & Thymine C4 342 opls_323 12.01100 ; Uracil & Thymine C5 343 opls_324 12.01100 ; Uracil & Thymine C6 344 opls_325 1.00800 ; Uracil & Thymine H-N1 345 opls_326 15.99940 ; Uracil O-C2 346 opls_327 1.00800 ; Uracil H-N3 347 opls_328 15.99940 ; Uracil O-C4 348 opls_329 1.00800 ; Uracil H-C5 349 opls_330 1.00800 ; Uracil H-C6 350 opls_331 12.01100 ; Thymine C-C5 351 opls_332 1.00800 ; Thymine H-CC5 352 opls_333 14.00670 ; Cytosine N1 -use #333B for nucleoside 353 opls_333B 14.00670 ; Cytosine N1 - for nucleoside 354 opls_334 12.01100 ; Cytosine C2 355 opls_335 14.00670 ; Cytosine N3 356 opls_336 12.01100 ; Cytosine C4 Nucleotide base 357 opls_337 12.01100 ; Cytosine C5 parameters: 358 opls_338 12.01100 ; Cytosine C6 JACS,113,2810(1991) 359 opls_339 1.00800 ; Cytosine H-N1 360 opls_340 15.99940 ; Cytosine O-C2 361 opls_341 14.00670 ; Cytosine N-C4 362 opls_342 1.00800 ; Cytosine H-NC4/N3 363 opls_343 1.00800 ; Cytosine H-NC4/C5 364 opls_344 1.00800 ; Cytosine H-C5 365 opls_345 1.00800 ; Cytosine H-C6 366 opls_346 14.00670 ; Adenine N1 367 opls_347 12.01100 ; Adenine C2 368 opls_348 14.00670 ; Adenine N3 369 opls_349 12.01100 ; Adenine C4 370 opls_350 12.01100 ; Adenine C5 371 opls_351 12.01100 ; Adenine C6 372 opls_352 14.00670 ; Adenine & Guanine N7 373 opls_353 12.01100 ; Adenine & Guanine C8 374 opls_354 14.00670 ; Adenine & Guanine N9 - use #354B for nucleoside 375 opls_354B 14.00670 ; Adenine & Guanine N9 - nucleoside only 376 opls_355 1.00800 ; Adenine & Guanine H-C2 377 opls_356 14.00670 ; Adenine & Guanine N-C6 378 opls_357 1.00800 ; Adenine & Guanine H-NC6/N1 379 opls_358 1.00800 ; Adenine & Guanine H-NC6/C5 380 opls_359 1.00800 ; Adenine & Guanine H-C8 Guanine 381 opls_360 1.00800 ; Adenine & Guanine H-N9 Guanine 382 opls_361 14.00670 ; Guanine N1 383 opls_362 12.01100 ; Guanine C2 384 opls_363 14.00670 ; Guanine N3 385 opls_364 12.01100 ; Guanine C4 386 opls_365 12.01100 ; Guanine C5 387 opls_366 12.01100 ; Guanine C6 388 opls_367 1.00800 ; Guanine H-N1 389 opls_368 14.00670 ; Guanine N-C2 390 opls_369 1.00800 ; Guanine H-NC2 391 opls_370 15.99940 ; Guanine O-C6 392 opls_371 12.01100 ; 9-Me Adenine or Guanine C-N9 393 opls_372 1.00800 ; 9-Me Adenine or Guanine H-CN9 394 opls_373 12.01100 ; 1-Me Uracil or Thymine C-N1 395 opls_374 1.00800 ; 1-Me Uracil or Thymine H-CN1 396 opls_375 12.01100 ; 1-Me Cytosine C-N1 397 opls_376 1.00800 ; 1-Me Cytosine H-CN1 398 opls_377 14.00670 ; CytH+ N1 Use #377B for nucleoside. 399 opls_377B 14.00670 ; CytH+ N1 - nucleoside only 400 opls_378 12.01100 ; CytH+ C2 401 opls_379 14.00670 ; CytH+ N3 Protonated cytosine. 402 opls_380 12.01100 ; CytH+ C4 403 opls_381 12.01100 ; CytH+ C5 404 opls_382 12.01100 ; CytH+ C6 405 opls_383 1.00800 ; CytH+ H-N1 406 opls_384 15.99940 ; CytH+ O-C2 407 opls_385 1.00800 ; CytH+ H-N3 408 opls_386 14.00670 ; CytH+ N-C4 409 opls_387 1.00800 ; CytH+ H-NC4/N3 410 opls_388 1.00800 ; CytH+ H-NC4/C5 411 opls_389 1.00800 ; CytH+ H-C5 412 opls_390 1.00800 ; CytH+ H-C6 413 opls_391 12.01100 ; 1-Me CytH+ C-N1 414 opls_392 1.00800 ; 1-Me CytH+ H-CN1 415 opls_393 30.97376 ; P dimethylphosphate anion UA - see #440 for AA 416 opls_394 15.99940 ; O(=) dimethylphosphate anion UA - see #440 for AA 417 opls_395 15.99940 ; O(-) dimethylphosphate anion UA - see #440 for AA 418 opls_396 12.01100 ; C in CH3 dimethylphosphate anion UA - see #440 for AA 419 opls_400 18.99840 ; F- JACS 106, 903 (1984) 420 opls_401 35.45300 ; Cl- JACS 106, 903 (1984) 421 opls_402 79.90400 ; Br- JACS 107, 7793(1985) 422 opls_403 126.90450 ; I- JACS 120, 5104(1998) 423 opls_404 6.94100 ; Li+ JACS 106, 903 (1984) 424 opls_405 22.98977 ; Na+ JACS 106, 903 (1984) 425 opls_406 6.94100 ; Li+ 426 opls_407 22.98977 ; Na+ Aqvists cation 427 opls_408 39.09830 ; K+ parameters: 428 opls_409 85.46780 ; Rb+ JPC,94, 8021 (90) 429 opls_410 132.90540 ; Cs+ 430 opls_411 24.30500 ; Mg++ 431 opls_412 40.08000 ; Ca++ 432 opls_413 87.62000 ; Sr++ 433 opls_414 137.33000 ; Ba++ 434 opls_415 12.01100 ; C in CH3S- thiolate 435 opls_416 1.00800 ; H in CH3S- 436 opls_417 32.06000 ; S in CH3S- 437 opls_418 12.01100 ; C in CH3O- alkoxide 438 opls_419 1.00800 ; H in CH3O- 439 opls_420 15.99940 ; O in CH3O- 440 opls_421 12.01100 ; C1 in CH2CN- RCN- 441 opls_422 1.00800 ; H in CH2CN- 442 opls_423 12.01100 ; C2 in CH2CN- JACS 111,4190 (89) 443 opls_424 14.00670 ; N in CH2CN- 444 opls_425 12.01100 ; C in CH3NH- 445 opls_426 1.00800 ; HC in CH3NH- RNH- 446 opls_427 14.00670 ; N in CH3NH- 447 opls_428 1.00800 ; HN in CH3NH- 448 opls_429 12.01100 ; C2 in CH3CH2- RCH2- 449 opls_430 1.00800 ; H in CH3CH2- 450 opls_431 12.01100 ; C1 in CH3CH2- 451 opls_432 1.00800 ; H1 in CH3CH2- 452 opls_433 0.00000 ; LP in CH3CH2- 453 opls_434 15.99940 ; O in OH- Hyroxide O-H = 0.953 A 454 opls_435 1.00800 ; H in OH- JACS 108, 2517 (86) 455 opls_436 0.00000 ; U in UO2+ J Mol Struct 366, 55 (96) 456 opls_437 15.99940 ; O in UO2+ r(U-O) = 1.80 A 457 opls_440 30.97376 ; P in Me2PO4-, Me2PO4H 458 opls_441 15.99940 ; O= in Me2PO4-, Me2PO4H 459 opls_442 15.99940 ; OMe in Me2PO4-, Me2PO4H dimethylphosphate 460 opls_443 12.01100 ; C in Me2PO4-, Me2PO4H dimetylphosphate 461 opls_444 1.00800 ; H in Me2PO4-, Me2PO4H 6-31+G* CHELPG 462 opls_445 30.97376 ; P in MeOPO3--, MeOPO3H2 463 opls_446 15.99940 ; O= in MeOPO3--, MeOPO3H2 464 opls_447 15.99940 ; OMe in MeOPO3--, MeOPO3H2 methyl phosphate 465 opls_448 12.01100 ; C in MeOPO3--, MeOPO3H2 6-31+G* CHELPG 466 opls_449 1.00800 ; H in MeOPO3--, MeOPO3H2 467 opls_450 30.97376 ; P in MePO3Me-, MePO3HMe 468 opls_451 15.99940 ; O= in MePO3Me-, MePO3HMe 469 opls_452 15.99940 ; OMe in MePO3Me-, MePO3HMe methyl 470 opls_453 12.01100 ; C(O) MePO3Me-, MePO3HMe methylphosphonate 471 opls_454 1.00800 ; H(CO) MePO3Me-, MePO3HMe 6-31+G* CHELPG 472 opls_455 12.01100 ; C(P) MePO3Me-, MePO3HMe 473 opls_456 1.00800 ; H(CP) MePO3Me-, MePO3HMe 474 opls_457 12.01100 ; Cipso benzyl methylphosphonate 475 opls_458 12.01100 ; C(O) benzyl methylphosphonate 476 opls_459 1.00800 ; H(CO) benzyl methylphosphonate 477 opls_460 12.01100 ; Cipso methyl benzylphosphonate 478 opls_461 12.01100 ; C(P) methyl benzylphosphonate 479 opls_462 1.00800 ; H(CP) methyl benzylphosphonate 480 opls_463 12.01100 ; Cipso C6H5OPO3(2-) use with #445-#447 481 opls_465 12.01100 ; AA C: esters - for R on C=O, use #280-#282 482 opls_466 15.99940 ; AA =O: esters 483 opls_467 15.99940 ; AA -OR: ester 484 opls_468 12.01100 ; methoxy C in esters - see also #490-#492 485 opls_469 1.00800 ; methoxy Hs in esters 486 opls_470 12.01100 ; Co in benzoic acid 487 opls_471 12.01100 ; Co in methyl benzoate, aryl ester 488 opls_472 12.01100 ; Cipso phenyl ester 489 opls_473 15.99940 ; AA -OR phenyl ester 490 opls_474 32.06000 ; S in sulfonamide, S(=O)2(OR) 491 opls_475 15.99940 ; O in sulfonamide, S(=O)2(OR) 492 opls_476 12.01100 ; CH3 attached to S of sulfonamide 493 opls_477 1.00800 ; H of Me attached to S of sulfonamide 494 opls_478 14.00670 ; N: primary amide of sulfonamide 495 opls_479 1.00800 ; H on N: primary sulfonamide 496 opls_480 14.00670 ; N secondary amide of sulfonamide 497 opls_481 1.00800 ; H on N: secondary sulfonamide 498 opls_482 12.01100 ; alpha CH3-N of sulfonamide 499 opls_483 1.00800 ; H of alpha CH3-N of sulfonamide 500 opls_484 12.01100 ; alpha CH2-N of sulfonamide. Use q=0.45 for CRH-N, q=0.65 for O=N-C-CH-N. 501 opls_485 1.00800 ; H of alpha CH2-N of sulfonamide 502 opls_486 12.01100 ; beta CH3 of N-ethyl sulfonamide 503 opls_487 1.00800 ; H of beta CH3 of N-ethyl sulfonamide 504 opls_488 12.01100 ; benzene C attached to S of sulfonamide 505 opls_490 12.01100 ; C(H2OS) ethyl ester 506 opls_491 12.01100 ; C(HOS) i-pr ester 507 opls_492 12.01100 ; C(OS) t-bu ester 508 opls_493 32.06000 ; S in sulfone 509 opls_494 15.99940 ; O in sulfone 510 opls_496 32.06000 ; sulfoxide - all atom 511 opls_497 15.99940 ; sulfoxide - all atom 512 opls_498 12.01100 ; CH3 all-atom C: sulfoxide 513 opls_499 12.01100 ; CH2 all-atom C: sulfoxide 514 opls_500 12.01100 ; CG in Trp 515 opls_501 12.01100 ; CD C in Trp 516 opls_502 12.01100 ; CE C in Trp 517 opls_503 14.00670 ; NE in Trp 518 opls_504 1.00800 ; H on NE in Trp 519 opls_505 12.01100 ; CB in His 520 opls_506 12.01100 ; CE1 in HID, HIE 521 opls_507 12.01100 ; CD2 in HID, CG in HIE 522 opls_508 12.01100 ; CG in HID, CD2 in HIE 523 opls_509 12.01100 ; CE1 in HIP 524 opls_510 12.01100 ; CG, CD2 in HIP 525 opls_511 14.00670 ; NE in HID, ND in HIE 526 opls_512 14.00670 ; N in HIP 527 opls_513 1.00800 ; H on N in HIP 528 opls_514 12.01100 ; CD1 in TRP 529 opls_515 12.01100 ; all-atom C: CH, isopropyl benzene 530 opls_516 12.01100 ; all-atom C: C, t-butyl benzene 531 opls_517 12.01100 ; vinyl ether HCOR 532 opls_518 12.01100 ; vinyl ether RCOR 533 opls_520 14.00670 ; N in pyridine 6-31G* 534 opls_521 12.01100 ; C1 in pyridine CHELPG 535 opls_522 12.01100 ; C2 in pyridine charges 536 opls_523 12.01100 ; C3 in pyridine for 537 opls_524 1.00800 ; H1 in pyridine 520-619 538 opls_525 1.00800 ; H2 in pyridine 539 opls_526 1.00800 ; H3 in pyridine 540 opls_527 14.00670 ; N in pyrazine 541 opls_528 12.01100 ; C in pyrazine 542 opls_529 1.00800 ; H in pyrazine 543 opls_530 14.00670 ; N in pyrimidine 544 opls_531 12.01100 ; C2 in pyrimidine 545 opls_532 12.01100 ; C4 in pyrimidine 546 opls_533 12.01100 ; C5 in pyrimidine 547 opls_534 1.00800 ; H2 in pyrimidine 548 opls_535 1.00800 ; H4 in pyrimidine 549 opls_536 1.00800 ; H5 in pyrimidine 550 opls_537 14.00670 ; N in pyridazine 551 opls_538 12.01100 ; C3 in pyridazine 552 opls_539 12.01100 ; C4 in pyridazine 553 opls_540 1.00800 ; H3 in pyridazine 554 opls_541 1.00800 ; H4 in pyridazine 555 opls_542 14.00670 ; N in pyrrole 556 opls_543 12.01100 ; C2 in pyrrole 557 opls_544 12.01100 ; C3 in pyrrole 558 opls_545 1.00800 ; H1 in pyrrole 559 opls_546 1.00800 ; H2 in pyrrole 560 opls_547 1.00800 ; H3 in pyrrole 561 opls_548 14.00670 ; N1 in pyrazole 562 opls_549 14.00670 ; N2 in pyrazole 563 opls_550 12.01100 ; C3 in pyrazole 564 opls_551 12.01100 ; C4 in pyrazole 565 opls_552 12.01100 ; C5 in pyrazole 566 opls_553 1.00800 ; H1 in pyrazole 567 opls_554 1.00800 ; H3 in pyrazole 568 opls_555 1.00800 ; H4 in pyrazole 569 opls_556 1.00800 ; H5 in pyrazole 570 opls_557 14.00670 ; N1 in imidazole 571 opls_558 12.01100 ; C2 in imidazole 572 opls_559 14.00670 ; N3 in imidazole 573 opls_560 12.01100 ; C4 in imidazole 574 opls_561 12.01100 ; C5 in imidazole 575 opls_562 1.00800 ; H1 in imidazole 576 opls_563 1.00800 ; H2 in imidazole 577 opls_564 1.00800 ; H4 in imidazole 578 opls_565 1.00800 ; H5 in imidazole 579 opls_566 15.99940 ; O in furan 580 opls_567 12.01100 ; C2 in furan 581 opls_568 12.01100 ; C3 in furan 582 opls_569 1.00800 ; H2 in furan 583 opls_570 1.00800 ; H3 in furan 584 opls_571 15.99940 ; O in oxazole 585 opls_572 12.01100 ; C2 in oxazole 586 opls_573 14.00670 ; N in oxazole 587 opls_574 12.01100 ; C4 in oxazole 588 opls_575 12.01100 ; C5 in oxazole 589 opls_576 1.00800 ; H2 in oxazole 590 opls_577 1.00800 ; H4 in oxazole 591 opls_578 1.00800 ; H5 in oxazole 592 opls_579 15.99940 ; O in isoxazole 593 opls_580 14.00670 ; N in isoxazole 594 opls_581 12.01100 ; C3 in isoxazole 595 opls_582 12.01100 ; C4 in isoxazole 596 opls_583 12.01100 ; C5 in isoxazole 597 opls_584 1.00800 ; H3 in isoxazole 598 opls_585 1.00800 ; H4 in isoxazole 599 opls_586 1.00800 ; H5 in isoxazole 600 opls_587 14.00670 ; N1 in indole 601 opls_588 12.01100 ; C2 in indole 602 opls_589 12.01100 ; C3 in indole 603 opls_590 12.01100 ; C4 in indole 604 opls_591 12.01100 ; C5 in indole 605 opls_592 12.01100 ; C6 in indole 606 opls_593 12.01100 ; C7 in indole 607 opls_594 12.01100 ; C8 in indole 608 opls_595 12.01100 ; C9 in indole 609 opls_596 1.00800 ; H1 in indole 610 opls_597 1.00800 ; H2 in indole 611 opls_598 1.00800 ; H3 in indole 612 opls_599 1.00800 ; H4 in indole 613 opls_600 1.00800 ; H5 in indole 614 opls_601 1.00800 ; H6 in indole 615 opls_602 1.00800 ; H7 in indole 616 opls_603 14.00670 ; N1 in quinoline 617 opls_604 12.01100 ; C2 in quinoline 618 opls_605 12.01100 ; C3 in quinoline 619 opls_606 12.01100 ; C4 in quinoline 620 opls_607 12.01100 ; C5 in quinoline 621 opls_608 12.01100 ; C6 in quinoline 622 opls_609 12.01100 ; C7 in quinoline 623 opls_610 12.01100 ; C8 in quinoline 624 opls_611 12.01100 ; C9 in quinoline 625 opls_612 12.01100 ; C10 in quinoline 626 opls_613 1.00800 ; H2 in quinoline 627 opls_614 1.00800 ; H3 in quinoline 628 opls_615 1.00800 ; H4 in quinoline 629 opls_616 1.00800 ; H5 in quinoline 630 opls_617 1.00800 ; H6 in quinoline 631 opls_618 1.00800 ; H7 in quinoline 632 opls_619 1.00800 ; H8 in quinoline 633 opls_620 14.00670 ; N1 in purine 634 opls_621 12.01100 ; C2 in purine 635 opls_622 14.00670 ; N3 in purine 636 opls_623 12.01100 ; C4 in purine 637 opls_624 12.01100 ; C5 in purine 638 opls_625 12.01100 ; C6 in purine 639 opls_626 14.00670 ; N7 in purine 640 opls_627 12.01100 ; C8 in purine 641 opls_628 14.00670 ; N9 in purine 642 opls_629 1.00800 ; H2 in purine 643 opls_630 1.00800 ; H6 in purine 644 opls_631 1.00800 ; H8 in purine 645 opls_632 1.00800 ; H9 in purine 646 opls_633 32.06000 ; S in thiazole 647 opls_634 12.01100 ; C2 in thiazole 648 opls_635 14.00670 ; N in thiazole 649 opls_636 12.01100 ; C4 in thiazole 650 opls_637 12.01100 ; C5 in thiazole 651 opls_638 1.00800 ; H2 in thiazole 652 opls_639 1.00800 ; H4 in thiazole 653 opls_640 1.00800 ; H5 in thiazole 654 opls_641 14.00670 ; N in 1,3,5-triazine 655 opls_642 12.01100 ; C in 1,3,5-triazine 656 opls_643 1.00800 ; H in 1,3,5-triazine 657 opls_644 12.01100 ; C5 in serotonin 658 opls_645 12.01100 ; C on C3 in serotonin 659 opls_646 14.00670 ; N1,N10 in 1,10-phenanthroline 660 opls_647 12.01100 ; C2,C9 in 1,10-phenanthroline 661 opls_648 12.01100 ; C3,C8 in 1,10-phenanthroline 662 opls_649 12.01100 ; C4,C7 in 1,10-phenanthroline 663 opls_650 12.01100 ; C12,C14 in 1,10-phenanthroline 664 opls_651 12.01100 ; C11,C13 in 1,10-phenanthroline 665 opls_652 12.01100 ; C5 in 1,10-phenanthroline 666 opls_653 1.00800 ; H2,H9 in 1,10-phenanthroline 667 opls_654 1.00800 ; H3,H8 in 1,10-phenanthroline 668 opls_655 1.00800 ; H4,H7 in 1,10-phenanthroline 669 opls_656 1.00800 ; H5,H6 in 1,10-phenanthroline 670 opls_670 12.01100 ; CH3, 2-methyl pyridine 671 opls_671 12.01100 ; CH2, 2-ethyl pyridine 672 opls_672 12.01100 ; CH3, 3-methyl pyridazine 673 opls_673 12.01100 ; CH2, 3-ethyl pyridazine 674 opls_674 12.01100 ; CH3, 4-methyl pyrimidine 675 opls_675 12.01100 ; CH2, 4-ethyl pyrimidine 676 opls_676 12.01100 ; CH3, 2-methyl pyrazine 677 opls_677 12.01100 ; CH2, 2-ethyl pyrazine 678 opls_678 12.01100 ; CH3, 2-methyl pyrrole 679 opls_679 12.01100 ; CH2, 2-ethyl pyrrole 680 opls_680 12.01100 ; CH3, 2-methyl furan 681 opls_681 12.01100 ; CH2, 2-ethyl furan 682 opls_697 0.00000 ; Ac+3 Actinide params - 683 opls_698 0.00000 ; Th+4 684 opls_699 0.00000 ; Am+3 F. van Veggel 685 opls_700 12.01100 ; C+ in t-butyl+ B3LYP/6-31G* 686 opls_701 12.01100 ; C in t-butyl+ charges 687 opls_702 1.00800 ; H in t-butyl+ 688 opls_703 0.00000 ; La+3 689 opls_704 0.00000 ; Nd+3 Lanthanide params - 690 opls_705 0.00000 ; Eu+3 F. van Veggel, Chem Eur J 5, 90 (1999). 691 opls_706 0.00000 ; Gd+3 692 opls_707 0.00000 ; Yb+3 see also JPC-A 104, 7659 (2000) 693 opls_708 12.01100 ; C in Cl..CH3..Cl- TS 694 opls_709 35.45300 ; Cl charges: JACS 117,2024 (95) 695 opls_710 1.00800 ; H in Cl..CH3..Cl- TS 696 opls_711 12.01100 ; CH2 C: cyclopropane 697 opls_712 12.01100 ; CHR C: cyclopropane 698 opls_713 12.01100 ; CR2 C: cyclopropane 699 opls_714 12.01100 ; C in C5H5- cyclopentadienyl anion 700 opls_715 1.00800 ; H in C5H5- cyclopentadienyl anion 701 opls_716 12.01100 ; C in C5H5 cyclopentadienyl radical 702 opls_717 1.00800 ; H in C5H5 cyclopentadienyl radical 703 opls_718 12.01100 ; C(F) fluorobenzene 704 opls_719 18.99840 ; F fluorobenzene 705 opls_720 12.01100 ; C(F) hexafluorobenzene 706 opls_721 18.99840 ; F hexafluorobenzene 707 opls_722 79.90400 ; Br alkyl bromide (UA, but probably ok for AA) 708 opls_724 12.01100 ; C(CF3) trifluoromethylbenzene 709 opls_725 12.01100 ; CF3 trifluoromethylbenzene 710 opls_726 18.99840 ; F trifluoromethylbenzene 711 opls_727 12.01100 ; C(F) difluorobenzenes 712 opls_728 18.99840 ; F difluorobenzenes 713 opls_729 12.01100 ; C(Br) bromobenzene 714 opls_730 79.90400 ; Br bromobenzene 715 opls_731 12.01100 ; C(I) iodobenzene - tentative 716 opls_732 126.90450 ; I iodobenzene - tentative 717 opls_733 12.01100 ; all-atom C: CH, cyclopropyl benzene 718 opls_734 32.06000 ; all-atom S: thiophenol (HS is #204) 719 opls_735 12.01100 ; C(S) thiophenol 720 opls_736 12.01100 ; CG of Benzamidine 721 opls_737 12.01100 ; CD of Benzamidine 722 opls_738 12.01100 ; CE of Benzamidine 723 opls_739 12.01100 ; CZ of Benzamidine 724 opls_740 1.00800 ; HD of Benzamidine 725 opls_741 1.00800 ; HE of Benzamidine 726 opls_742 12.01100 ; C+ of Benzamidine 727 opls_743 14.00670 ; N-H2 of Benzamidine 728 opls_744 1.00800 ; H1-N of Benzamidine 729 opls_745 1.00800 ; H2-N of Benzamidine 730 opls_746 1.00800 ; H-CG of Benzamidine 731 opls_747 12.01100 ; CH3 in neutral MeGDN 732 opls_748 12.01100 ; CD of neutral ARG 733 opls_749 14.00670 ; NE of neutral ARG 734 opls_750 14.00670 ; N1 of neutral ARG (HN=CZ) 735 opls_751 14.00670 ; N2 of neutral ARG (H2N-CZ) 736 opls_752 12.01100 ; CZ of neutral ARG 737 opls_753 14.00670 ; N IN RCN nitriles 738 opls_754 12.01100 ; C IN RCN nitriles 739 opls_755 12.01100 ; C of CH3 in CH3CN 740 opls_756 12.01100 ; C of CH2 in RCH2CN 741 opls_757 12.01100 ; C of CH in R2CHCN 742 opls_758 12.01100 ; C of C in R3CCN 743 opls_759 1.00800 ; HC-CT-CN alpha-H in nitriles 744 opls_760 14.00670 ; N in nitro R-NO2 745 opls_761 15.99940 ; O in nitro R-NO2 746 opls_762 12.01100 ; CT-NO2 nitromethane 747 opls_763 1.00800 ; HC-CT-NO2 alpha-H in nitroalkanes 748 opls_764 12.01100 ; CT-NO2 nitroethane 749 opls_765 12.01100 ; CT-NO2 2-nitropropane 750 opls_766 12.01100 ; CT-NO2 2-methyl-2-nitropropane 751 opls_767 14.00670 ; N in nitro Ar-NO2 752 opls_768 12.01100 ; C(NO2) nitrobenzene 753 opls_771 15.99940 ; propylene carbonate O (Luciennes param.) 754 opls_772 12.01100 ; propylene carbonate C=O 755 opls_773 15.99940 ; propylene carbonate OS 756 opls_774 12.01100 ; propylene carbonate C in CH2 757 opls_775 12.01100 ; propylene carbonate C in CH 758 opls_776 12.01100 ; propylene carbonate C in CH3 759 opls_777 1.00800 ; propylene carbonate H in CH2 760 opls_778 1.00800 ; propylene carbonate H in CH 761 opls_779 1.00800 ; propylene carbonate H in CH3 762 opls_781 30.97376 ; phosphonium R4P+ 763 opls_782 12.01100 ; CH3PR3+ 6-31G* CHELPG 764 opls_783 12.01100 ; RCH2PR3+ 765 opls_784 1.00800 ; H in CH3PR3+ 766 opls_785 30.97376 ; P in PF6- 767 opls_786 18.99840 ; F in PF6- 768 opls_787 14.00670 ; N in NO3- 769 opls_788 15.99940 ; O in NO3- 770 opls_795 15.99940 ; O TIP4F Water 771 opls_796 1.00800 ; H TIP4F Water 772 opls_797 0.00000 ; M TIP4F Water 773 opls_900 14.00670 ; N primary amines 774 opls_901 14.00670 ; N secondary amines, aziridine N1 775 opls_902 14.00670 ; N tertiary amines 776 opls_903 12.01100 ; CH3(N) primary aliphatic amines, H(C) is #911 777 opls_904 12.01100 ; CH3(N) secondary aliphatic amines, H(C) is #911 778 opls_905 12.01100 ; CH3(N) tertiary aliphatic amines, H(C) is #911 779 opls_906 12.01100 ; CH2(N) primary aliphatic amines, H(C) is #911 780 opls_906B 12.01100 ; CA in GLY-NH2 N-terminus 781 opls_907 12.01100 ; CH2(N) secondary aliphatic amines, aziridine C2,C3H 782 opls_908 12.01100 ; CH2(N) tertiary aliphatic amines, H(C) is #911 783 opls_909 1.00800 ; H(N) primary amines 784 opls_910 1.00800 ; H(N) secondary amines 785 opls_911 1.00800 ; H(C) for C bonded to N in amines, diamines (aziridine H2,H3) 786 opls_912 12.01100 ; CH primary isopropyl amine 787 opls_912B 12.01100 ; CA in NH2 N-terminus. All AA except GLY, PRO 788 opls_913 12.01100 ; C primary t-butyl amine 789 opls_914 12.01100 ; CH secondary isopropyl amine 790 opls_915 12.01100 ; CH tertiary isopropyl amine 791 opls_916 12.01100 ; C(NH2) aniline 792 opls_917 12.01100 ; C(NH2) N-methylaniline 793 opls_918 12.01100 ; C(NH2) N,N-dimethylaniline 794 opls_925 12.01100 ; alkyne RC%CH terminal C acetylene 795 opls_926 1.00800 ; alkyne RC%CH terminal H 796 opls_927 12.01100 ; alkyne RC%CH C2 R-with 2 or 3 H 797 opls_928 12.01100 ; alkyne RC%CH C2 R-with 1 H 798 opls_929 12.01100 ; alkyne RC%CH C2 R-with no H or R=Phenyl 799 opls_930 1.00800 ; alkyne RC%CH H on C3 (for C3 use #135-#139) 800 opls_931 12.01100 ; alkyne RC%CR 801 opls_940 14.00670 ; N (R3NH+) 802 opls_941 1.00800 ; H (R3NH+) 803 opls_942 12.01100 ; C in CH3NHR2+ 804 opls_943 12.01100 ; C in RCH2NHR2+ 805 opls_944 12.01100 ; C in R2CHNHR2+ 806 opls_945 12.01100 ; C in R3CNHR2+ 807 opls_950 1.00800 ; glycine zwit. 6-31G* CHELPG charges 808 opls_951 12.01100 ; glycine zwit. 6-31G* CHELPG charges 809 opls_952 12.01100 ; glycine zwit. 6-31G* CHELPG charges 810 opls_953 14.00670 ; glycine zwit. 6-31G* CHELPG charges 811 opls_954 15.99940 ; glycine zwit. 6-31G* CHELPG charges 812 opls_955 1.00800 ; glycine zwit. 6-31G* CHELPG charges 813 opls_956 18.99840 ; F in monoalkyl fluorides (tentative) 814 opls_957 12.01100 ; RCH2F in monoalkyl fluorides (tentative) 815 opls_958 1.00800 ; H in RCHF in monoalkyl fluorides (tentative) 816 opls_959 12.01100 ; R2CHF in monoalkyl fluorides (tentative) 817 opls_960 12.01100 ; R3CF in monoalkyl fluorides (tentative) 818 opls_961 12.01100 ; CF3 perfluoroalkanes 819 opls_962 12.01100 ; CF2 perfluoroalkanes 820 opls_963 12.01100 ; CF perfluoroalkanes 821 opls_964 12.01100 ; CF4 822 opls_965 18.99840 ; F: perfluoroalkanes 823 MNH3 0.0 ; Dummy mass in rigid tetraedrical NH3 group 824 MNH2 0.0 ; Dummy mass in rigid umbrella-shaped NH2 group 825 MCH3A 0.0 ; Dummy mass in rigid tetraedrical CH3 group 826 MCH3B 0.0 ; Dummy mass in rigid tetraedrical CH3 group 827 MW 0.0 ; Dummy mass in rigid tyrosine rings 828 DUM 0.0 ; Dummy mass in TIP4P etc. 829; tip4p-EW 830HW_tip4pew 1.008 831OW_tip4pew 16.00 832