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solvated.data
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solvated.data
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LAMMPS data file via write_data, version 23 Jun 2022, timestep = 200000
2251 atoms
5 atom types
2334 bonds
3 bond types
3417 angles
3 angle types
6000 dihedrals
1 dihedral types
1000 impropers
1 improper types
-10.608944169337558 10.608944169337558 xlo xhi
-12.360582194570355 12.360582194570355 ylo yhi
-28.693478533742308 28.693478533742308 zlo zhi
Masses
1 15.9994
2 1.008
3 12.0107
4 15.9994
5 12.011
Pair Coeffs # lj/cut/tip4p/long
1 0.18481 3.165
2 0 0
3 0.053649 2.8
4 0.156973 3.05
5 0.0663 3.5812
Bond Coeffs # harmonic
1 0 0.9572
2 2566.7 1.16
3 610 1.42
Angle Coeffs # harmonic
1 0 104.52
2 295.4 180
3 80 120
Dihedral Coeffs # opls
1 0 7.25 0 0
Improper Coeffs # harmonic
1 5 180
Atoms # full
688 4 5 0 -3.8231472650656038 -6.869455564563176 -24.984570590908774 2 1 0
687 4 5 0 -5.266621440838824 -6.863918666450276 -24.767673271348823 2 1 0
648 4 5 0 -8.089941283675984 -6.877862366743581 -24.92082052817284 2 1 0
686 4 5 0 -5.989550495110385 -8.065969004913685 -24.94931041816995 2 1 0
685 4 5 0 -7.386336049242363 -8.090749294402686 -24.720841393815927 2 1 0
684 4 5 0 -3.8670935192170077 -9.324000222705108 -24.919906183188097 2 1 0
683 4 5 0 -5.283628214550593 -9.330383506659476 -24.775301737232436 2 1 0
644 4 5 0 -8.082984436204644 -9.314973884233332 -24.850598840743224 2 1 0
647 4 5 0 -9.532473202172117 -6.857800660079143 -24.73373275834298 2 1 0
643 4 5 0 -9.509132060503283 -9.283561728830367 -24.693912231949223 2 1 0
682 4 5 0 -6.0092501063088655 -10.582403081850284 -24.949555187818657 2 1 0
681 4 5 0 -7.406857610282745 -10.59073721299772 -24.66985833101633 2 1 0
720 4 5 0 -3.818871188263178 -11.801546952539159 -24.917510919660096 2 2 0
719 4 5 0 -5.273141707633289 -11.783521906101889 -24.84545681578331 2 2 0
680 4 5 0 -8.094125497832145 -11.792098477803325 -24.96835011611085 2 2 0
679 4 5 0 -9.491748865314516 -11.732403370014271 -24.755457862947367 2 2 0
646 4 5 0 -10.203970134681148 -8.083880265141214 -24.931752328623652 2 1 0
642 4 5 0 -10.214631348624716 -10.527778165631693 -24.823009249892298 2 1 0
543 3 5 0 -0.16745272700799063 4.458805117270121 -28.555675372101476 2 1 0
494 3 5 0 -5.174510196917851 -1.658187980360653 -28.575146016293644 2 1 0
517 3 5 0 -6.62653093450178 -11.555500435293217 -28.537389691616337 2 2 0
527 3 5 0 -0.2700655095584441 -5.4498055705610735 -28.55626437947534 2 1 0
547 3 5 0 -0.1821698863913941 6.973711599691857 -28.648118970184825 2 1 0
725 4 5 0 -3.155822387774463 -8.072855427717403 -24.793156387224688 2 1 0
721 4 5 0 -3.122101926946688 -10.57238516820045 -24.72458119751417 2 1 0
727 4 5 0 -1.0462220720507531 -6.858342808494033 -24.827090082418124 2 1 0
728 4 5 0 0.4133329279131335 -6.82062526812147 -24.986677522892652 2 1 0
767 4 5 0 3.1935723394284565 -6.827857853750106 -25.004559096331057 2 1 0
726 4 5 0 -1.7535041974944594 -8.069396674229449 -24.97155415107341 2 1 0
766 4 5 0 2.5339607316041004 -8.081688667480126 -25.08715995969628 2 1 0
765 4 5 0 1.0998820397932594 -8.06871601148411 -24.862823121390065 2 1 0
723 4 5 0 -1.0328605344192727 -9.30213996569513 -24.7847262346482 2 1 0
724 4 5 0 0.3981699826092342 -9.311601109857875 -25.044487226808226 2 1 0
763 4 5 0 3.232285039258647 -9.347267596443766 -24.958617712953437 2 1 0
722 4 5 0 -1.7192596294773743 -10.573711352487694 -24.96052806520181 2 1 0
761 4 5 0 1.1150992815641985 -10.55243945371912 -24.876698261882865 2 1 0
762 4 5 0 2.516197756175913 -10.581838781244185 -25.09978108431642 2 1 0
759 4 5 0 -0.9786485941377574 -11.786043795766036 -24.7948881545299 2 2 0
799 4 5 0 3.238633802000269 -11.80590997522351 -24.94703431595201 2 2 0
760 4 5 0 0.43859464524245695 -11.777677278056002 -25.04035873846425 2 2 0
941 5 5 0 2.1144896355964526 -6.5663849175015985 -21.44291200171589 2 1 0
899 5 5 0 0.03234037210198615 -7.797933483252435 -21.525901145482834 2 1 0
937 5 5 0 2.157558734891369 -9.08243104252136 -21.38551310661933 2 1 0
895 5 5 0 0.015793215466874955 -10.333058698349081 -21.54060278319498 2 1 0
901 5 5 0 -2.108089514004524 -6.599341369566901 -21.426630532077493 2 1 0
933 5 5 0 2.103676971191483 -11.589347009178976 -21.330427771591385 2 1 0
934 5 5 0 3.538405845168276 -11.599394857487829 -21.172404466555285 2 1 0
441 3 5 0 10.362119624365462 -9.102797020333417 -28.636885349514166 1 1 0
540 3 5 0 1.202122330666759 2.020240700344557 -28.56167725776692 2 1 0
1386 134 4 -0.35 0.3195702503003943 10.507435058076673 -18.218272253320137 -1 -1 0
597 3 5 0 1.887028304052139 -11.58854276915281 -28.57408962035326 2 2 0
1391 136 3 0.7 8.136934303608793 11.563794914352059 -16.48796166869111 -2 -1 0
534 3 5 0 -0.9054090870489642 -1.7049827591011582 -28.64788172217946 2 1 0
559 3 5 0 -0.22018294256053217 -10.304071515866157 -28.408352986638658 2 2 0
496 3 5 0 -3.0169618408099836 -0.4686910243889333 -28.55687185612485 2 1 0
1392 136 4 -0.35 7.600880695224834 10.976272494422282 -15.649228879685515 -2 -1 0
1061 26 3 0.7 4.108773531140784 8.881243626762963 -17.5135118554495 -3 -1 0
1062 26 4 -0.35 4.462954374878615 9.933767431158294 -17.75389638960715 -3 -1 0
768 4 5 0 4.619312426130605 -6.881799963211397 -25.199023543842994 2 1 0
764 4 5 0 4.647587744535127 -9.35320103649716 -25.045540788092577 2 1 0
607 4 5 0 7.477172335063241 -6.879603967975512 -24.867119968650616 1 1 0
608 4 5 0 8.894908579983337 -6.865404006660054 -25.049597866315853 1 1 0
605 4 5 0 5.319529997498165 -8.120087921150969 -25.004406822632124 1 1 0
606 4 5 0 6.769690853305345 -8.092542977441568 -25.097681872337677 1 1 0
645 4 5 0 9.586037185284098 -8.066426567568298 -24.733699988978003 1 1 0
603 4 5 0 7.461561550236549 -9.312387065812205 -24.790899487831126 1 1 0
604 4 5 0 8.910506362144243 -9.318298688545305 -24.894666237911153 1 1 0
601 4 5 0 5.387345422572977 -10.530638912856812 -24.814658948853523 1 1 0
602 4 5 0 6.801161569784515 -10.541963528818842 -25.011990036277005 1 1 0
641 4 5 0 9.585652148438367 -10.54365846316214 -24.644791633697903 1 1 0
800 4 5 0 4.681001829322893 -11.797722039914671 -24.989654241944326 2 2 0
640 4 5 0 8.910824133584939 -11.784228496626536 -24.86090126703122 1 2 0
639 4 5 0 7.506338940227238 -11.758790775566013 -24.777505108920057 1 2 0
975 5 5 0 8.485369916600884 -10.316105116054013 -21.304693544174647 2 1 0
979 5 5 0 8.48116962901829 -7.812551257996398 -21.237414933194035 2 1 0
939 5 5 0 4.277505411402499 -7.838364410783363 -21.21024276115834 2 1 0
977 5 5 0 6.393590759966493 -9.04870752761742 -21.236146105492914 2 1 0
817 5 5 0 10.606715384874676 -9.05761291445504 -21.33671332235756 1 1 0
935 5 5 0 4.258091689276361 -10.324163650400521 -21.193916188731965 2 1 0
981 5 5 0 6.4131186446104635 -6.584137176737023 -21.289915080700244 2 1 0
978 5 5 0 7.8263223634887105 -9.072385422648617 -21.081390529084974 2 1 0
976 5 5 0 9.920543303130568 -10.31204881749168 -21.210808622928297 2 1 0
813 5 5 0 -10.590540820581861 -11.536433376136848 -21.392153157848437 2 1 0
973 5 5 0 6.420117415093653 -11.517494972457975 -21.221037747809778 2 1 0
437 3 5 0 6.153250275106547 -11.575061195763665 -28.536825633741955 1 2 0
599 3 5 0 3.9817637554371252 -10.311467170862823 -28.6284792092931 2 2 0
490 3 5 0 -5.1498045810002155 -4.174604867164501 -28.665231241980806 2 1 0
583 3 5 0 4.047367398270511 4.493296574706051 -28.42962336823877 2 1 0
469 3 5 0 10.36438799431 8.19642259886496 -28.503053192980506 1 1 0
928 5 5 0 5.669004625285666 9.482841074014193 -21.30222401587886 2 0 0
1063 26 4 -0.35 3.775470503914933 7.778155892965309 -17.24536735885627 -3 -1 0
1019 12 3 0.7 9.601088373557715 8.592642542366427 -17.164312427661034 -2 -1 0
580 3 5 0 5.465154971408495 2.0210989301618962 -28.65330948103352 2 1 0
439 3 5 0 8.2185693585803 -10.346340615231874 -28.60405342295759 1 2 0
561 3 5 0 1.879119820476209 -9.103571056836396 -28.63780089436157 2 1 0
589 3 5 0 1.9668694426750353 8.178603054082 -28.551762586732 2 1 0
863 5 5 0 -4.2033231797476445 -5.355381451656119 -21.284148548552732 2 1 0
823 5 5 0 -8.491782909959941 -5.347914421720232 -21.376938283334717 2 1 0
690 4 5 0 -5.9485043637183175 -5.638741534419043 -24.81561114973343 2 1 0
689 4 5 0 -7.36836096843789 -5.611496488570781 -24.799120480351394 2 1 0
692 4 5 0 -3.852585766414429 -4.392049254275645 -24.943678649638226 2 1 0
691 4 5 0 -5.277192996893159 -4.359302053195647 -24.734786894457795 2 1 0
652 4 5 0 -8.108015493393228 -4.40729759860003 -24.9765695752367 2 1 0
651 4 5 0 -9.545338465777489 -4.348956378369801 -24.81032421905965 2 1 0
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694 4 5 0 -6.008599193136409 -3.1586580463757876 -24.974497010049674 2 1 0
696 4 5 0 -3.8858723785778064 -1.8803016668858739 -25.05841293333072 2 1 0
695 4 5 0 -5.301776704619674 -1.8981638340421796 -24.921010481234497 2 1 0
656 4 5 0 -8.146934426132685 -1.8962972937195985 -24.98081310677942 2 1 0
698 4 5 0 -6.015793242789452 -0.6592256754297701 -25.143335378501313 2 1 0
697 4 5 0 -7.435070416928123 -0.6218115727213451 -24.982766250897356 2 1 0
655 4 5 0 -9.574308166105192 -1.873550976360038 -24.864175668734557 2 1 0
871 5 5 0 -4.200002038280909 -0.4299588683698481 -21.28259561355409 2 1 0
831 5 5 0 -8.481921690213847 -0.44526180811475946 -21.334891434195224 2 1 0
865 5 5 0 -6.344129139248291 -4.136003208394495 -21.46078541333698 2 1 0
867 5 5 0 -4.203621703889787 -2.8887242964709134 -21.346660306764452 2 1 0
869 5 5 0 -6.353886727410673 -1.6677356547611684 -21.327658434514575 2 1 0
827 5 5 0 -8.483952130503189 -2.9040781067148576 -21.413902525207313 2 1 0
832 5 5 0 -7.078834630859259 -0.43820284976026613 -21.079482451608214 2 1 0
828 5 5 0 -7.079197940128944 -2.9016748642106833 -21.227114368086315 2 1 0
830 5 5 0 -9.240343886853047 -1.6862434321182835 -21.230588383674707 2 1 0
658 4 5 0 -10.243055197621207 -0.6292971643565419 -25.146648752529053 2 1 0
650 4 5 0 -10.195366740755611 -5.595222462690115 -24.879546419456386 2 1 0
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