1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 PARM_FILE_NAME ../sample_pot/acn.pot 6 PARMTYPE CHM 7 &SPLINE 8 EMAX_SPLINE 1000.0 9 &END 10 &CHARGE 11 ATOM YC 12CHARGE 0.48 13 &END CHARGE 14 &CHARGE 15 ATOM CT 16CHARGE -0.48 17 &END CHARGE 18 &CHARGE 19 ATOM YN 20CHARGE -0.531 21 &END CHARGE 22 &CHARGE 23 ATOM HC 24CHARGE 0.177 25 &END CHARGE 26 &CHARGE 27 ATOM TI 28CHARGE 2.0824117312 29 &END CHARGE 30 &CHARGE 31 ATOM O 32CHARGE -1.04121 33 &END CHARGE 34 &BOND 35 ATOMS HC CT 36 KIND QUARTIC 37 K 0.3296890432 -0.5218235500 0.4290887413 38 R0 2.0715 39 &END BOND 40 &NONBONDED 41 &LENNARD-JONES 42 atoms HC O 43 EPSILON 3.0923 44 SIGMA 2.9048921595 45 RCUT 11.4 46 &END LENNARD-JONES 47 &LENNARD-JONES 48 atoms HC Ti 49 EPSILON 1.03869 50 SIGMA 2.6129375740 51 RCUT 11.4 52 &END LENNARD-JONES 53 &LENNARD-JONES 54 atoms YC O 55 EPSILON 1.20623 56 SIGMA 4.4230034810 57 RCUT 11.4 58 &END LENNARD-JONES 59 &LENNARD-JONES 60 atoms YC Ti 61 EPSILON 2.97184 62 SIGMA 2.6734175168 63 RCUT 11.4 64 &END LENNARD-JONES 65 &LENNARD-JONES 66 atoms YN O 67 EPSILON 1.47088 68 SIGMA 4.3028848872 69 RCUT 11.4 70 &END LENNARD-JONES 71 &LENNARD-JONES 72 atoms YN Ti 73 EPSILON 0.352899 74 SIGMA 4.1319025644 75 RCUT 11.4 76 &END LENNARD-JONES 77 &LENNARD-JONES 78 atoms CT O 79 EPSILON 2.93582 80 SIGMA 1.6818063234 81 RCUT 11.4 82 &END LENNARD-JONES 83 &LENNARD-JONES 84 atoms CT Ti 85 EPSILON 3.65529 86 SIGMA 4.1347358579 87 RCUT 11.4 88 &END LENNARD-JONES 89 &WILLIAMS 90 atoms TI O 91 A 10614100 92 B 3.54295 93 C 12034 94 RCUT 9.0 95 &END WILLIAMS 96 &WILLIAMS 97 atoms O O 98 A 1054820 99 B 2.00486 100 C 8449.8 101 RCUT 9.0 102 &END WILLIAMS 103 &WILLIAMS 104 atoms Ti Ti 105 A 28611619 106 B 2.68229 107 C 14446200 108 RCUT 9.0 109 &END WILLIAMS 110 &END NONBONDED 111 &END FORCEFIELD 112 &POISSON 113 &EWALD 114 EWALD_TYPE spme 115 ALPHA .5 116 GMAX 24 117 &END EWALD 118 &END POISSON 119 &END MM 120 &SUBSYS 121 &CELL 122 ABC 22.692 10.2269983 39.0000 123 &END CELL 124 &COORD 125TI 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3.6092797794208389E+00 -4.4400201866559099E+00 t210 335TI 5.3917519692223603E+00 -3.1582942067443009E+00 -7.5645840712509891E+00 t211 336O 5.3363221263942338E+00 -7.2104013005713952E-02 -3.6073776815377281E+00 t212 337TI 5.4692859675974530E+00 -1.9600484188348264E+00 -4.6769626891827292E+00 t213 338O -4.0593269932463310E+00 -1.5593116886598746E+00 -4.3146809088989277E+00 t214 339O 5.4944267162137077E+00 -3.7481320545065144E+00 -5.5194718350067689E+00 t215 340O 5.4268620418172162E+00 -1.3772981076988993E+00 -6.5659676277201351E+00 t216 341YC 1.6501392681184948E+00 4.0626982689708209E+00 1.5908925084785432E+01 ACN 342CT 3.1486851165573375E+00 4.0699887756629103E+00 1.5886711267794494E+01 ACN 343YN 4.7810119676560114E-01 4.0204891102188016E+00 1.5892834601213931E+01 ACN 344HC 3.5740138065564810E+00 3.1665746616970796E+00 1.6408153742357271E+01 ACN 345HC 3.4737806733989935E+00 3.9259455938786605E+00 1.4859811056363364E+01 ACN 346HC 3.4958722688863997E+00 4.9539884984781350E+00 1.6445075507272158E+01 ACN 347YC 3.3531476532290405E+00 4.5026110017287273E+00 7.8232269663711431E+00 ACN 348CT 3.1104887389548623E+00 3.1866189277035506E+00 7.3573684145723828E+00 ACN 349YN 3.3772972626037605E+00 5.6143435878278591E+00 8.2031418557416220E+00 ACN 350HC 2.3197825184223535E+00 3.0725636058303283E+00 6.5871237801797271E+00 ACN 351HC 4.0445114554824384E+00 2.7002926048575513E+00 7.0774267214601272E+00 ACN 352HC 2.7447443004171168E+00 2.5723027458395102E+00 8.2360074590757222E+00 ACN 353YC -5.4612810089100767E+00 5.1877608749791735E+00 1.0133732163573873E+01 ACN 354CT -5.3897124871870918E+00 3.8064713858400814E+00 1.0615928839386861E+01 ACN 355YN -5.4498375472751848E+00 6.2451442366636449E+00 9.6538596561792414E+00 ACN 356HC -4.4921726520239291E+00 3.5340337839731903E+00 1.1187197480135698E+01 ACN 357HC -6.1936785307751059E+00 3.6656524865686579E+00 1.1370621653923234E+01 ACN 358HC -5.6228178750552269E+00 3.0733374945201257E+00 9.8269713059376045E+00 ACN 359YC 8.8416802789453630E+00 1.1760000245069092E+01 2.7974682502281617E+01 ACN 360CT 8.8276589442628381E+00 1.3008218428047703E+01 2.7073410769162585E+01 ACN 361YN 8.9778459833857607E+00 1.0836999945750403E+01 2.8686191716479559E+01 ACN 362HC 7.8443810275954462E+00 1.3262475175091931E+01 2.6785463639649137E+01 ACN 363HC 9.2950882696570325E+00 1.3853007476537394E+01 2.7634658183485609E+01 ACN 364HC 9.3843802314967011E+00 1.2978273743223427E+01 2.6110626985665487E+01 ACN 365YC 2.2699962877246600E+00 5.9464417090006547E+00 1.2212165849468487E+01 ACN 366CT 1.8655695553524771E+00 7.3452628076917232E+00 1.2490173473075673E+01 ACN 367YN 2.6627798192297187E+00 4.8714807442500927E+00 1.1953162703111603E+01 ACN 368HC 1.8031896460679031E+00 7.9223268957922564E+00 1.1576783515901818E+01 ACN 369HC 8.9189012339799267E-01 7.3687771701542859E+00 1.2972671722355342E+01 ACN 370HC 2.6657662046754647E+00 7.7910785176618251E+00 1.3065357214294412E+01 ACN 371YC 2.9463691288956557E+00 1.1578623042322587E+01 1.3401278827060647E+01 ACN 372CT 2.9135868027230614E+00 1.1723411497202418E+01 1.1919672527742390E+01 ACN 373YN 3.0124868916721388E+00 1.1401843224155355E+01 1.4559873605888706E+01 ACN 374HC 3.8696160098800889E+00 1.2104071069429249E+01 1.1527454609382737E+01 ACN 375HC 2.7601448858495314E+00 1.0679259048876892E+01 1.1538840164267118E+01 ACN 376HC 2.0576522698742923E+00 1.2325533158057452E+01 1.1569863611798246E+01 ACN 377YC 1.1697960461463655E+01 1.2523659045651947E+01 1.9475731321205160E+01 ACN 378CT 1.1945777367187105E+01 1.3211526412307665E+01 2.0733958021010853E+01 ACN 379YN 1.1469455486327835E+01 1.1847369636357293E+01 1.8546477267693071E+01 ACN 380HC 1.1010341637989443E+01 1.3375578896096100E+01 2.1249590557452329E+01 ACN 381HC 1.2619707616242268E+01 1.2691187855035309E+01 2.1403949177329743E+01 ACN 382HC 1.2302127291868819E+01 1.4234017283771696E+01 2.0482402805215237E+01 ACN 383YC 1.2414709059370459E+00 1.3608076076701860E+00 4.9798270850317081E+00 ACN 384CT 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7.6329376547793144E+00 ACN 397YN 1.7333045445197710E+00 1.0008761592616441E+01 8.9162672644223164E+00 ACN 398HC -1.6459616758100409E-02 7.7211029234183881E+00 7.4344221023170896E+00 ACN 399HC 1.6816677585419091E+00 7.8163064851743886E+00 6.7149718591980978E+00 ACN 400HC 1.3708602878943177E+00 7.0512214668749333E+00 8.3071501249801223E+00 ACN 401YC 6.1560052984043070E+00 -3.8661925879241155E+00 1.4624010097956392E+01 ACN 402CT 5.7006856069661671E+00 -2.6331392778607805E+00 1.5177228252856812E+01 ACN 403YN 6.5023360314435434E+00 -4.8268631779105595E+00 1.4063508967069998E+01 ACN 404HC 6.4339229973871976E+00 -2.3623934497694594E+00 1.5928428319709052E+01 ACN 405HC 5.5600135842759650E+00 -1.8607142140145643E+00 1.4395202564187423E+01 ACN 406HC 4.7267280156628564E+00 -2.8292239544412148E+00 1.5660684733596435E+01 ACN 407YC -2.6747985705119750E+00 -1.0995849488722452E+01 5.4050367858404869E+00 ACN 408CT -2.3054859869338364E+00 -9.7655248000826909E+00 4.7319350265451599E+00 ACN 409YN 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5.5416891028612767E+00 1.1157305051519000E+01 ACN 422HC -2.4210981319701381E+00 7.7824498149980172E+00 9.1206203669760235E+00 ACN 423HC -2.8388188820446740E+00 8.2829009457895442E+00 1.0682398892538426E+01 ACN 424HC -1.1468262924613495E+00 8.5744089496982436E+00 1.0117411324528524E+01 ACN 425YC -1.0988216324719577E+00 -5.6865315561989638E+00 6.7255700709956425E+00 ACN 426CT -2.5004643764197931E+00 -5.6490516887872708E+00 7.0964916527323290E+00 ACN 427YN 2.4378701679336187E-02 -5.6458939990686110E+00 6.4220339332835019E+00 ACN 428HC -2.5454543168898187E+00 -5.6349766202437257E+00 8.1704001772938479E+00 ACN 429HC -3.0041182032700875E+00 -4.7117486610069657E+00 6.8356081113306404E+00 ACN 430HC -3.0145671153968898E+00 -6.5138009661173353E+00 6.6617463451016166E+00 ACN 431YC -3.9895431797933032E+00 -3.0341254497765893E+00 2.8690746573773063E+00 ACN 432CT -4.3043884429745747E+00 -4.2842020110221242E+00 3.6306605011253335E+00 ACN 433YN -4.0372028269550926E+00 -2.0301177824835506E+00 2.2525702444830316E+00 ACN 434HC -3.6626041275403134E+00 -5.1408368552429939E+00 3.3951742363190882E+00 ACN 435HC -5.3538692777471359E+00 -4.5284583630445656E+00 3.4622591447510946E+00 ACN 436HC -4.1872513445172528E+00 -4.0644089809926074E+00 4.6968113517420784E+00 ACN 437YC -4.1775531462028352E+00 -2.0561277917098999E+00 1.3547027790209983E+01 ACN 438CT -5.3375532709105240E+00 -1.2194179194078543E+00 1.3616066059238065E+01 ACN 439YN -3.1675596838064446E+00 -2.6360840102724836E+00 1.3535247291340498E+01 ACN 440HC -6.2090064180053552E+00 -1.7790450475871940E+00 1.3946631768432741E+01 ACN 441HC -5.5840053143106019E+00 -7.4670878832912047E-01 1.2648536265221001E+01 ACN 442HC -5.0901923283066983E+00 -5.3361368642904805E-01 1.4410935148838226E+01 ACN 443YC 1.3469783022414793E+01 3.6631159382350713E+00 1.1406440259449152E+01 ACN 444CT 1.2986244181879353E+01 2.8562542893094602E+00 1.0317583541357811E+01 ACN 445YN 1.3789825065381025E+01 4.3432348609587033E+00 1.2316168563303803E+01 ACN 446HC 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2.0011148337220870E+01 ACN 658HC 1.2374801148868119E+01 -2.8451492007258188E+00 1.9495349099779936E+01 ACN 659YC -1.0934514540519159E-01 -2.7387807936911730E+00 2.9229850054946871E+00 ACN 660CT -3.5534818257915629E-01 -3.6539263504041264E+00 4.0358578815799167E+00 ACN 661YN 4.8059333051833665E-02 -1.9100462253884694E+00 2.1075829172147085E+00 ACN 662HC 6.1526313216115625E-01 -4.1692489320517128E+00 4.2834891818547378E+00 ACN 663HC -7.5245230457185708E-01 -3.1797070598674946E+00 4.9885907735459778E+00 ACN 664HC -9.5870223851521463E-01 -4.5169778555242273E+00 3.6582746732419822E+00 ACN 665YC 8.6340955741183656E+00 -4.9139246735003477E+00 2.2527741150615171E+01 ACN 666CT 8.4656272765970524E+00 -6.2030152299985106E+00 2.3242991891492768E+01 ACN 667YN 8.9128327986308875E+00 -3.9746105117860213E+00 2.1888554647436049E+01 ACN 668HC 7.6046015440657495E+00 -6.7508037127645011E+00 2.2842149045888533E+01 ACN 669HC 9.4257652646150731E+00 -6.7402176303914096E+00 2.3127424579651677E+01 ACN 670HC 8.2546082133677707E+00 -6.0421563055715550E+00 2.4307967132838762E+01 ACN 671YC 1.1731724751330683E+01 5.4076959666930744E+00 2.4538662371090386E+01 ACN 672CT 1.2761532081350756E+01 5.0542996635077904E+00 2.3542149845927607E+01 ACN 673YN 1.0880807937672719E+01 5.6177018457230625E+00 2.5297113667272594E+01 ACN 674HC 1.2446911045010403E+01 5.3414540885838884E+00 2.2523766314539756E+01 ACN 675HC 1.3750071592477797E+01 5.5148444747674352E+00 2.3698858370434081E+01 ACN 676HC 1.2888748774080003E+01 3.9584317134629075E+00 2.3590319261562804E+01 ACN 677YC 1.0803077653653389E+01 6.8709420783390218E+00 2.8035602370023970E+01 ACN 678CT 1.0624061297327135E+01 8.0175860558021252E+00 2.7083746383576521E+01 ACN 679YN 1.0992181850392292E+01 5.9076333844614881E+00 2.8704626454661664E+01 ACN 680HC 1.1011698418378188E+01 8.8462945449409016E+00 2.7654604269045489E+01 ACN 681HC 1.1195782280379687E+01 8.0459641602926482E+00 2.6159399378113822E+01 ACN 682HC 9.5998170534636440E+00 8.3209654836872353E+00 2.6805227935894052E+01 ACN 683YC 1.4863114225917991E+01 6.7796513989894605E+00 2.7901601276838409E+01 ACN 684CT 1.4623627693372772E+01 7.7030033907843052E+00 2.6820578439457893E+01 ACN 685YN 1.4967768995717382E+01 6.0442198497795951E+00 2.8787750468940697E+01 ACN 686HC 1.5297325266455752E+01 7.4505870176852049E+00 2.5984494458387847E+01 ACN 687HC 1.3558989427672323E+01 7.5294818825518188E+00 2.6575085741345060E+01 ACN 688HC 1.4742208267440532E+01 8.7305310080486631E+00 2.7246079668245908E+01 ACN 689YC 1.9349623269155003E+01 2.6070240090950620E+00 1.4806551426854778E+01 ACN 690CT 2.0272488600518852E+01 3.5415931890038816E+00 1.4217760614927139E+01 ACN 691YN 1.8672510123402251E+01 1.8528953491474449E+00 1.5360268864235030E+01 ACN 692HC 1.9881592774424465E+01 3.9823759182823513E+00 1.3299121487844454E+01 ACN 693HC 2.0551293886396529E+01 4.3958114004528079E+00 1.4851755623476665E+01 ACN 694HC 2.1178184036647234E+01 3.0072295224622554E+00 1.3869710204355716E+01 ACN 695YC 6.3344652745529411E+00 -5.3492747834196601E+00 1.8783503714703485E+01 ACN 696CT 7.2681715415533006E+00 -4.2631134189108808E+00 1.8654237492643407E+01 ACN 697YN 5.5547334108739976E+00 -6.2138430527413586E+00 1.8799548311519725E+01 ACN 698HC 6.8133976344563107E+00 -3.2792988797389340E+00 1.8504786958937618E+01 ACN 699HC 7.9763085944239123E+00 -4.4704496336918700E+00 1.7837000394739292E+01 ACN 700HC 7.8974591272862744E+00 -4.2030454039781233E+00 1.9528197245477269E+01 ACN 701YC 1.5528238452994650E+01 1.2695992343198290E+01 2.0730467051323156E+01 ACN 702CT 1.5878299407579270E+01 1.1813047694189899E+01 1.9573280467291955E+01 ACN 703YN 1.5408942224663805E+01 1.3339531086150634E+01 2.1682933066955339E+01 ACN 704HC 1.5830798455208107E+01 1.0770947064181165E+01 1.9863021886410838E+01 ACN 705HC 1.5119128673575016E+01 1.1913060894671128E+01 1.8815949481883120E+01 ACN 706HC 1.6870108971732972E+01 1.2045548194540531E+01 1.9177249286675707E+01 ACN 707YC 1.0829154869508633E+01 3.8284945013324428E-01 2.3484043953557283E+01 ACN 708CT 1.0568406391638881E+01 -1.0235708745347074E+00 2.3277851651454441E+01 ACN 709YN 1.1248474114395826E+01 1.4435438500915405E+00 2.3717268987274981E+01 ACN 710HC 9.8844467959471771E+00 -1.4487465478951205E+00 2.4023521752947801E+01 ACN 711HC 1.0193707268993554E+01 -1.1778637518249582E+00 2.2276662141166319E+01 ACN 712HC 1.1547692718380080E+01 -1.5385840357205027E+00 2.3305149495109539E+01 ACN 713YC 9.4538474617570127E+00 -4.8443642788694135E+00 1.4695277343858043E+01 ACN 714CT 9.4547142934315307E+00 -5.9986203406582721E+00 1.3830487555065298E+01 ACN 715YN 9.6053511454238709E+00 -3.9258577478512069E+00 1.5423448229878844E+01 ACN 716HC 1.0398762940316608E+01 -6.0132582971486048E+00 1.3292043391872619E+01 ACN 717HC 9.3088106215987914E+00 -6.9011464203959791E+00 1.4438604135202540E+01 ACN 718HC 8.6320044965341918E+00 -5.8868700167248100E+00 1.3120799316641437E+01 ACN 719YC 1.6782158449369888E+00 5.7279590828055662E+00 2.0475198521926490E+01 ACN 720CT 1.9585830090624397E+00 7.0259493792100267E+00 2.1078162159686741E+01 ACN 721YN 1.5173085240481643E+00 4.6554546306747877E+00 2.0052185379937253E+01 ACN 722HC 1.0686524722607815E+00 7.6857138186638778E+00 2.1011495201988801E+01 ACN 723HC 2.1626364304502306E+00 6.8045823468153879E+00 2.2154187602396039E+01 ACN 724HC 2.7602212712464200E+00 7.6204560065289133E+00 2.0618357904378406E+01 ACN 725YC 1.7837945189572832E+01 6.2004098724960963E+00 2.3298029720795878E+01 ACN 726CT 1.7227995138620837E+01 6.2866836763037890E+00 2.1970828558179061E+01 ACN 727YN 1.8371759378516547E+01 6.2131043531657175E+00 2.4310964989046060E+01 ACN 728HC 1.7715727857288556E+01 7.1370540879211903E+00 2.1415022570234310E+01 ACN 729HC 1.7462554257417040E+01 5.3296134239992465E+00 2.1435458665562493E+01 ACN 730HC 1.6154098841894367E+01 6.3012839542136083E+00 2.2022923490182404E+01 ACN 731YC 1.5689389122321741E+01 -5.3492314140564146E+00 1.8103466504031932E+01 ACN 732CT 1.7070333097700164E+01 -4.9338383317471148E+00 1.7900362987717358E+01 ACN 733YN 1.4604497355546924E+01 -5.6314224652306981E+00 1.8427758941256705E+01 ACN 734HC 1.7378331824618545E+01 -4.5024458858249679E+00 1.8872643817415849E+01 ACN 735HC 1.7727622170502144E+01 -5.7602349823711325E+00 1.7645895051129148E+01 ACN 736HC 1.7196204469578809E+01 -4.2303362841274952E+00 1.7082814776699010E+01 ACN 737YC 6.8432633882196230E+00 -9.0921514589386394E+00 1.4340123083078401E+01 ACN 738CT 6.4087633007543783E+00 -8.3433112507771767E+00 1.3235960390621040E+01 ACN 739YN 7.1534108207684612E+00 -9.7393259733362374E+00 1.5258583967508756E+01 ACN 740HC 6.0466526570205366E+00 -9.0277689152933362E+00 1.2449089227233472E+01 ACN 741HC 7.2478791773693967E+00 -7.7983726883766966E+00 1.2774526022546944E+01 ACN 742HC 5.5815337700326779E+00 -7.6328364432132290E+00 1.3467163516506638E+01 ACN 743YC 5.1689468052142722E+00 1.1588744267391911E+01 2.7817810177270811E+01 ACN 744CT 4.6091121952997058E+00 1.2624292140137740E+01 2.6908332529392951E+01 ACN 745YN 5.5812077643953053E+00 1.0696389368198567E+01 2.8481399987202074E+01 ACN 746HC 5.0817828594168724E+00 1.3577452234971416E+01 2.7195733692355773E+01 ACN 747HC 3.5621430506401199E+00 1.2595159319661189E+01 2.7028495367180341E+01 ACN 748HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 ACN 749 &END COORD 750 &KIND YC 751 ELEMENT C 752 &END KIND 753 &KIND YN 754 ELEMENT N 755 &END KIND 756 &KIND HC 757 ELEMENT H 758 &END KIND 759 &KIND CT 760 ELEMENT C 761 &END KIND 762 &PRINT 763 &TOPOLOGY_INFO 764 UTIL_INFO 765 &END 766 &END 767 &END SUBSYS 768&END FORCE_EVAL 769&GLOBAL 770 PROJECT liquid 771 RUN_TYPE MD 772 PRINT_LEVEL LOW 773&END GLOBAL 774&MOTION 775 &MD 776 ENSEMBLE nve 777 STEPS 30 778 TIMESTEP 0.5 779 TEMPERATURE 300 780 &END MD 781 &PRINT 782 &TRAJECTORY 783 &EACH 784 MD 4 785 &END 786 &END 787 &END 788&END MOTION 789