1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &PRINT 5 &FF_INFO 6 &END 7 &END 8 &FORCEFIELD 9 PARM_FILE_NAME ../sample_pot/acn.pot 10 PARMTYPE CHM 11 &SPLINE 12 EMAX_SPLINE 1000 13 &END 14 &CHARGE 15 ATOM YC 16 CHARGE 0.48 17 &END CHARGE 18 &CHARGE 19 ATOM I1 20 CHARGE -1.0 21 &END CHARGE 22 &CHARGE 23 ATOM I2 24 CHARGE -1.0 25 &END CHARGE 26 &CHARGE 27 ATOM I3 28 CHARGE -1.0 29 &END CHARGE 30 &CHARGE 31 ATOM CT 32 CHARGE -0.48 33 &END CHARGE 34 &CHARGE 35 ATOM YN 36 CHARGE -0.531 37 &END CHARGE 38 &CHARGE 39 ATOM HC 40 CHARGE 0.177 41 &END CHARGE 42 &BOND 43 ATOMS HC CT 44 KIND QUARTIC 45 K 0.3296890432 -0.5218235500 0.4290887413 46 R0 2.0715 47 &END BOND 48 &END FORCEFIELD 49 &POISSON 50 &EWALD 51 EWALD_TYPE spme 52 ALPHA .35 53 GMAX 16 16 16 54 &END EWALD 55 &END POISSON 56 &END MM 57 &SUBSYS 58 &TOPOLOGY 59 CONNECTIVITY GENERATE 60 &GENERATE 61 &BOND ADD 62 ATOMS 253 254 63 &END 64 &BOND ADD 65 ATOMS 254 255 66 &END 67 &END 68 &END 69 &CELL 70 ABC 15.74 15.74 15.74 71 &END CELL 72 &COORD 73 YC -8.7493523756 7.5049012562 13.5451065302 ACN 74 CT -9.8586293843 7.4970235282 12.5853982171 ACN 75 YN -7.9287826234 7.4779360796 14.3702011727 ACN 76 HC -10.0713363078 6.6044647798 11.9764411576 ACN 77 HC -10.8255004061 7.7466139831 13.0104294435 ACN 78 HC -9.8382993316 8.3305113088 11.9083534640 ACN 79 YC 6.3262541758 -0.8885252135 -1.4093047835 ACN 80 CT 5.7732821559 -1.2230729448 -2.6753613159 ACN 81 YN 6.7083331585 -0.5506793113 -0.3383895532 ACN 82 HC 5.2069617283 -2.2166977332 -2.7084582049 ACN 83 HC 4.9335289688 -0.5349160010 -2.8653884740 ACN 84 HC 6.6224089250 -1.2358720133 -3.3994200350 ACN 85 YC 6.1570507366 -1.9584407604 3.4124927791 ACN 86 CT 6.0216611953 -3.0738982750 2.4636573948 ACN 87 YN 6.2324876654 -1.1679417823 4.2830056352 ACN 88 HC 5.0422971913 -2.8237234064 2.0084223715 ACN 89 HC 6.8297361728 -3.0671048469 1.6830664388 ACN 90 HC 5.9070682332 -4.0690661295 2.8700024495 ACN 91 YC -5.5589504714 0.4572070127 2.6113896995 ACN 92 CT -4.8374360763 -0.3547759309 3.5704498964 ACN 93 YN -6.2190681009 1.0217418393 1.8392059163 ACN 94 HC -3.8387619763 0.0638904788 3.6434361923 ACN 95 HC -5.2932987032 -0.4970447020 4.5668891506 ACN 96 HC -4.8542263907 -1.3534875397 3.0987794162 ACN 97 YC 10.9729898951 -1.5059721809 -7.9470128454 ACN 98 CT 12.0778903989 -1.1115019114 -7.0190515619 ACN 99 YN 10.1262245736 -1.8950107702 -8.6252348460 ACN 100 HC 12.6201771562 -0.2369998002 -7.4628064683 ACN 101 HC 11.7049059186 -0.8177909833 -6.0500410764 ACN 102 HC 12.7840142480 -1.9111824197 -6.8763344213 ACN 103 YC 3.3856164828 -11.1460891613 2.2496045373 ACN 104 CT 3.3616664934 -10.1290273914 3.2525645813 ACN 105 YN 3.4913477760 -12.1359964469 1.6252192693 ACN 106 HC 4.3588569696 -9.6222762963 3.2940808651 ACN 107 HC 2.5471280184 -9.4349215664 2.9509173942 ACN 108 HC 3.2485794167 -10.5044672018 4.2154228355 ACN 109 YC 6.0892686424 -2.8318964290 -6.8520263114 ACN 110 CT 5.7481384666 -1.6209900312 -7.5762947974 ACN 111 YN 6.4261838842 -3.8054450472 -6.2645788124 ACN 112 HC 5.5168961784 -1.8063690811 -8.6236990708 ACN 113 HC 4.9174581563 -1.0945150037 -7.1620067602 ACN 114 HC 6.5299966566 -0.9089302896 -7.5948059000 ACN 115 YC -1.4898018162 0.7312677874 6.0641490969 ACN 116 CT -0.0930806084 0.2083225674 6.0173733516 ACN 117 YN -2.5936042985 1.0902994694 6.0069967795 ACN 118 HC 0.6038411942 1.0128427473 6.3476088565 ACN 119 HC -0.0027996970 -0.6186587074 6.7256973452 ACN 120 HC 0.2003983149 -0.0882322493 5.0023973955 ACN 121 YC -3.9072790624 -4.8109087067 -5.9298146188 ACN 122 CT -5.1197384379 -4.0322001746 -5.6276529517 ACN 123 YN -2.9943580515 -5.5394486844 -6.1774661335 ACN 124 HC -5.6619328558 -4.4356860683 -4.7399616678 ACN 125 HC -4.8305350244 -3.0926758283 -5.1410681885 ACN 126 HC -5.8017734575 -3.9111015915 -6.4623847905 ACN 127 YC 2.5455962292 -2.4953123920 5.4150684538 ACN 128 CT 2.5687441550 -3.8174051428 4.8302259911 ACN 129 YN 2.6768800586 -1.4096834646 5.8167238020 ACN 130 HC 2.2447340963 -3.7438208773 3.8336573624 ACN 131 HC 3.6313879947 -4.0379759220 4.7766090236 ACN 132 HC 1.9266370934 -4.5523657869 5.3273387779 ACN 133 YC 3.5218326017 5.4756689642 9.3358303245 ACN 134 CT 3.3673816935 4.4469730397 8.3373885199 ACN 135 YN 3.6697282166 6.3907385517 10.0236443852 ACN 136 HC 3.8730795047 3.5914906000 8.8055505214 ACN 137 HC 2.2971106099 4.1357667546 8.2593655765 ACN 138 HC 3.7666897986 4.5974321209 7.3230435178 ACN 139 YC -2.0876961889 6.6140161845 -5.8082329521 ACN 140 CT -2.8585329343 6.2990424545 -7.0348569282 ACN 141 YN -1.4206837201 6.9398762555 -4.9172775288 ACN 142 HC -3.8855874363 6.7843961869 -6.9388785583 ACN 143 HC -2.3712612233 6.7263658402 -7.8828607458 ACN 144 HC -2.9875287424 5.2335873887 -7.2094027407 ACN 145 YC -5.8799936509 -1.8628433294 -1.8228151178 ACN 146 CT -5.5801318442 -1.7533141295 -0.3679278444 ACN 147 YN -6.1398997897 -1.8306523668 -2.9687752876 ACN 148 HC -6.4375341072 -1.3224062893 0.1705935816 ACN 149 HC -5.4084011607 -2.6905566738 0.0686176778 ACN 150 HC -4.6576678270 -1.1449020720 -0.2806214389 ACN 151 YC -6.0090178846 1.5978623069 -6.8743992524 ACN 152 CT -4.9094155561 1.8420417260 -7.7859681043 ACN 153 YN -6.9175084970 1.2637415529 -6.2141729953 ACN 154 HC -4.8009486828 1.1267075192 -8.5732431467 ACN 155 HC -5.0452744297 2.8027875842 -8.2941321136 ACN 156 HC -3.9149273448 1.8866547823 -7.3599809727 ACN 157 YC 6.6686612571 4.0800710485 2.0754822922 ACN 158 CT 6.6753374953 3.3952477898 0.8031713991 ACN 159 YN 6.7614271877 4.6555102168 3.0641808079 ACN 160 HC 6.3342524093 3.9676271892 -0.1126792300 ACN 161 HC 7.6710956787 3.0025903647 0.6575055222 ACN 162 HC 5.9701338788 2.5502004972 0.7771766033 ACN 163 YC 8.4759031286 2.2684897532 -3.0407897401 ACN 164 CT 9.8797368982 1.7506905907 -2.9179117938 ACN 165 YN 7.4027713454 2.6448253554 -3.3846258118 ACN 166 HC 10.4618195355 2.5402190333 -3.3750986042 ACN 167 HC 10.1426814043 1.5345524914 -1.9000534215 ACN 168 HC 9.9342537672 0.8443658560 -3.5657142963 ACN 169 YC -1.5575581194 3.4916653733 -1.8799642630 ACN 170 CT -2.7346448277 3.3613155740 -2.6350735499 ACN 171 YN -0.6059502584 3.4173791106 -1.1985602707 ACN 172 HC -2.9052769296 4.1233726428 -3.3704475191 ACN 173 HC -2.6225908033 2.3487249862 -3.0821996584 ACN 174 HC -3.6335861689 3.3601489587 -1.9956407514 ACN 175 YC -6.2268597019 -5.7268013053 1.2084767007 ACN 176 CT -5.7370006705 -7.0594923403 1.1813517187 ACN 177 YN -6.7662608975 -4.7196257409 1.0616586616 ACN 178 HC -4.8348024179 -7.2302032249 1.7959964545 ACN 179 HC -6.4819038073 -7.7701017407 1.5570771995 ACN 180 HC -5.4594154070 -7.3601818746 0.1027232774 ACN 181 YC -1.7713057908 -0.4576910056 -3.5450537023 ACN 182 CT -1.1987609191 -1.0318924061 -2.3611585238 ACN 183 YN -2.2721254293 -0.1094042369 -4.5655712769 ACN 184 HC -0.0559423184 -0.8065958564 -2.3572531097 ACN 185 HC -1.5956947317 -0.5511831846 -1.4416476386 ACN 186 HC -1.2477461103 -2.0996598864 -2.4363823709 ACN 187 YC 9.0832759831 4.8337253781 -5.3348877591 ACN 188 CT 7.7755161405 5.2385576922 -5.7195279424 ACN 189 YN 10.2027911392 4.4816400082 -5.1374133446 ACN 190 HC 7.6381790531 5.5331717784 -6.7340570367 ACN 191 HC 7.0879352743 4.4820101481 -5.3950823877 ACN 192 HC 7.4978914729 6.0492111880 -5.1055948523 ACN 193 YC -0.1414184928 -3.1926339179 -7.8708308625 ACN 194 CT -1.2205380649 -3.2335397690 -8.8837805102 ACN 195 YN 0.7517056544 -3.0287242267 -7.1286211956 ACN 196 HC -0.8975028304 -3.4905731312 -9.9355859060 ACN 197 HC -1.8924172582 -4.0926880306 -8.7141940074 ACN 198 HC -1.7601335239 -2.2816023222 -8.7708776259 ACN 199 YC -5.3395248482 4.5605936820 0.0471488931 ACN 200 CT -4.8305559456 4.1987169017 1.3871522286 ACN 201 YN -5.8948446950 4.8034021213 -0.9194329260 ACN 202 HC -4.5155254463 4.9689831158 2.0618435541 ACN 203 HC -5.6607594112 3.6383731706 1.8817690886 ACN 204 HC -3.9963607812 3.5227170404 1.1960665206 ACN 205 YC -1.3846043533 6.8263225695 2.8813968607 ACN 206 CT -0.4893240912 7.9277165606 2.3672390257 ACN 207 YN -1.9528750259 5.8690328805 3.2148612051 ACN 208 HC -0.2509606555 8.5033078483 3.2572739909 ACN 209 HC 0.4191832825 7.4979381152 2.0393595131 ACN 210 HC -0.9457302197 8.5690582626 1.6496627666 ACN 211 YC -0.1592374990 3.7438806889 5.3924678559 ACN 212 CT -0.8900202125 4.7154832775 6.2825523433 ACN 213 YN 0.3195572976 3.0668972898 4.5722962572 ACN 214 HC -1.9852705801 4.5662065653 6.2682151609 ACN 215 HC -0.5739124150 4.6568264985 7.3572475398 ACN 216 HC -0.6830334042 5.7324929470 5.9020718107 ACN 217 YC -2.8283027313 -5.0872502711 -2.2326952520 ACN 218 CT -1.3845661771 -5.4272135296 -2.5711437189 ACN 219 YN -3.9780788771 -4.9289659882 -2.1077484513 ACN 220 HC -1.0930210203 -5.3142680379 -3.6238508613 ACN 221 HC -0.8028002584 -4.7543168393 -1.9517058982 ACN 222 HC -1.2659961165 -6.4654031110 -2.3734712569 ACN 223 YC -2.4037148591 1.3150117121 1.0238627682 ACN 224 CT -1.5240353897 1.7615637310 2.1153682076 ACN 225 YN -3.2451091844 0.9021543114 0.3496213812 ACN 226 HC -0.6260977837 2.2040887839 1.7061958493 ACN 227 HC -1.9151257394 2.5314660833 2.7588457682 ACN 228 HC -1.0932183913 0.8876480895 2.6711892300 ACN 229 YC 8.9463271046 -7.1205941861 -6.3190939178 ACN 230 CT 9.2504549735 -6.7832600659 -7.6909013858 ACN 231 YN 8.4409269491 -7.3766161876 -5.3000003052 ACN 232 HC 10.3193787599 -6.8995747567 -7.7865504804 ACN 233 HC 8.5765751832 -7.3696483089 -8.2742932762 ACN 234 HC 8.8943768835 -5.7209567322 -7.7475825541 ACN 235 YC -3.7177429098 7.1602996075 13.4257376397 ACN 236 CT -4.5793379191 7.4650444517 12.3433531527 ACN 237 YN -2.9837326271 7.1145889036 14.3208324624 ACN 238 HC -4.0535695269 7.4330381790 11.3896724377 ACN 239 HC -5.3843650764 6.7048183695 12.2315936282 ACN 240 HC -4.9097531083 8.4756152970 12.5938272411 ACN 241 YC 7.1195863123 -4.7365095994 -1.6524772062 ACN 242 CT 8.1943430439 -4.5706249022 -2.6578910192 ACN 243 YN 6.2868225087 -5.0181501019 -0.8820121871 ACN 244 HC 7.9927843216 -3.7827159153 -3.4594726133 ACN 245 HC 9.1860131225 -4.4317685721 -2.1734133675 ACN 246 HC 8.1690640247 -5.5078564809 -3.2437444181 ACN 247 YC 3.8549542445 4.8435334139 -1.6822029329 ACN 248 CT 3.5499255854 3.5164691322 -2.1900469951 ACN 249 YN 4.0832884142 5.9266952274 -1.3215933230 ACN 250 HC 2.4852330783 3.4092593373 -2.4391922149 ACN 251 HC 4.1102614651 3.2656433778 -3.1114613843 ACN 252 HC 3.6933065733 2.7988155435 -1.3519079546 ACN 253 YC 4.2192349981 1.4162872592 6.5130957403 ACN 254 CT 3.7525640512 1.5830164983 5.1991778231 ACN 255 YN 4.4793549269 1.1911292466 7.6068187430 ACN 256 HC 2.6759111334 1.5271298299 5.4081502453 ACN 257 HC 3.9760894790 2.5333960202 4.7402568317 ACN 258 HC 4.0843057109 0.8646354808 4.4847549213 ACN 259 YC 2.9636828296 -0.4332195887 1.3140341329 ACN 260 CT 2.9986156066 0.4296569160 0.1368448147 ACN 261 YN 2.7701016958 -1.0817939262 2.2853716853 ACN 262 HC 3.9948875295 0.3229903421 -0.3254019072 ACN 263 HC 2.2113909740 0.1972675401 -0.4914973766 ACN 264 HC 2.9117854672 1.5066152577 0.4094751140 ACN 265 YC -11.4232437008 -6.1736842911 7.3664111050 ACN 266 CT -10.8283862510 -7.4048081767 6.9083425844 ACN 267 YN -11.7673221959 -5.1380568456 7.7939513963 ACN 268 HC -10.5610568098 -8.1449981938 7.6775131304 ACN 269 HC -11.4427262570 -7.8701423873 6.1206339701 ACN 270 HC -9.8487947816 -7.1919759380 6.4962706242 ACN 271 YC 4.7293467280 8.8829373832 2.3053004023 ACN 272 CT 5.5297304150 8.0826107923 1.3899816364 ACN 273 YN 3.8971571802 9.4524442067 2.9447216460 ACN 274 HC 6.1097350673 8.8069590649 0.7170439607 ACN 275 HC 6.1786557356 7.5110517091 2.0527497291 ACN 276 HC 5.0646937046 7.3244119176 0.7692002112 ACN 277 YC -6.1080355405 5.8354100633 6.0199797986 ACN 278 CT -6.5891916800 5.9901373955 4.6776038777 ACN 279 YN -5.7190236070 5.5700812361 7.0889003354 ACN 280 HC -6.9091639942 5.0536856958 4.1482914812 ACN 281 HC -7.5445462580 6.6105655971 4.7340773729 ACN 282 HC -5.9163010080 6.5302420921 3.9672863667 ACN 283 YC 1.0995519638 7.8269204590 -1.9501026137 ACN 284 CT 0.4081972811 6.5653950486 -1.7031132674 ACN 285 YN 1.8096676258 8.7333174046 -2.0826396117 ACN 286 HC -0.5295085651 6.5675219812 -2.2931889422 ACN 287 HC 0.9193435184 5.6491129679 -1.9959648009 ACN 288 HC 0.0665500520 6.3588393534 -0.7056566802 ACN 289 YC 2.0216464533 -3.6559090316 -0.3319794214 ACN 290 CT 2.4411157481 -4.8063593478 0.3760371176 ACN 291 YN 1.5933990220 -2.7413251031 -0.9077821291 ACN 292 HC 1.7134938815 -5.6219325422 0.3105737992 ACN 293 HC 3.4065535618 -5.2720124331 0.1075776121 ACN 294 HC 2.4874951609 -4.4927336557 1.4283393799 ACN 295 YC 1.2162199239 -7.5381615602 -7.5535019762 ACN 296 CT 1.1694707328 -6.5623014238 -6.4214191032 ACN 297 YN 1.3030124265 -8.3082855098 -8.4267332637 ACN 298 HC 1.8612983436 -6.9547319579 -5.6539957180 ACN 299 HC 1.6715321228 -5.6547632255 -6.7248678200 ACN 300 HC 0.2262828102 -6.2997896467 -5.9836682400 ACN 301 YC -7.7141492632 -5.2403394544 4.6204321834 ACN 302 CT -6.8614298780 -4.0994132196 5.0005125232 ACN 303 YN -8.3123137766 -6.2457270021 4.3907063074 ACN 304 HC -6.4249619152 -3.6366259627 4.1188980341 ACN 305 HC -7.5176070279 -3.3328260267 5.4409391467 ACN 306 HC -5.9608797527 -4.3604656885 5.6265037552 ACN 307 YC -0.3854538619 2.0961326633 -6.1003988027 ACN 308 CT 0.8075319331 1.2478287782 -5.9177246374 ACN 309 YN -1.0571048280 3.0488972128 -6.2477755967 ACN 310 HC 0.5512127818 0.1664743023 -5.8313196004 ACN 311 HC 1.5654303232 1.5415747839 -6.6808226591 ACN 312 HC 1.3247393527 1.5907364523 -5.0361247297 ACN 313 YC 2.8111624928 -2.4089638044 -4.3106003217 ACN 314 CT 2.7189017540 -3.8191248957 -4.5335003035 ACN 315 YN 2.7116250294 -1.2769825048 -4.0110061047 ACN 316 HC 2.6365246218 -3.8617039587 -5.6457524132 ACN 317 HC 3.6726572684 -4.2781372418 -4.2766917086 ACN 318 HC 1.8515060661 -4.2555126185 -3.9802093615 ACN 319 YC -8.7037762910 3.0252432133 -9.3910984413 ACN 320 CT -8.0135939989 2.0318829650 -10.2305980442 ACN 321 YN -9.0009896165 3.9026352872 -8.6814803373 ACN 322 HC -8.2002025029 2.1776066310 -11.3094421827 ACN 323 HC -6.9329530700 2.0160863306 -10.1313162890 ACN 324 HC -8.5245784737 1.1145597281 -10.0655077295 ACN 325 I1 -1.8620542869 -2.8719139132 1.2597749507 IMOL 326 I2 -2.7303365438 -4.7388967384 3.4357153293 IMOL 327 I3 -3.2191467249 -6.9092427935 5.5565281066 IMOL 328 &END COORD 329 &KIND I1 330 ELEMENT I 331 &END KIND 332 &KIND I2 333 ELEMENT I 334 &END KIND 335 &KIND I3 336 ELEMENT I 337 &END KIND 338 &KIND YC 339 ELEMENT C 340 &END KIND 341 &KIND YN 342 ELEMENT N 343 &END KIND 344 &KIND HC 345 ELEMENT H 346 &END KIND 347 &KIND CT 348 ELEMENT C 349 &END KIND 350 &END SUBSYS 351&END FORCE_EVAL 352&GLOBAL 353 PROJECT I3 354 WALLTIME 17400 355 RUN_TYPE MD 356 PRINT_LEVEL MEDIUM 357&END GLOBAL 358&MOTION 359 &MD 360 STEPS 3 361 ENSEMBLE NVE 362 TIMESTEP 0.5 363 TEMPERATURE 300 364 &END 365&END 366