#!/bin/sh "$AMSBIN/ams" << eor Task MolecularDynamics MolecularDynamics NSteps 50000 TimeStep 0.5 InitialVelocities Temperature 111 End Thermostat Type Berendsen Temperature 330 Tau 50.0 End ReactionBoost Type RMSD NSteps 40000 Region AT TargetSystem Mol-2 PreEquilibrationSteps 5000 RMSDRestraint Type Erf End End End System Atoms N 7.333379609434533 3.000958975826205 3.713947122410469 region=AT C 7.95853960943453 1.806108975826206 3.713947122410469 region=AT N 9.270709609434533 1.561848975826202 3.713947122410469 region=AT C 9.974879609444532 2.7053189758262 3.713947122410469 region=AT C 9.471869609434531 4.012418975826202 3.713947122410469 region=AT C 8.06348960943453 4.144618975826204 3.713947122410469 region=AT N 11.34424960940453 2.865208975826194 3.713947122410469 region=AT C 11.58946960942453 4.223938975826201 3.713947122410469 region=AT N 10.49176960942453 4.948978975826196 3.713947122410469 region=AT N 7.433009609434534 5.329478975826195 3.713947122410469 region=AT H 7.293429609434529 0.9416089758262027 3.713947122410469 region=AT H 12.02589960940453 2.115898975826198 3.713947122410469 region=AT H 12.60007960943453 4.617598975826203 3.713947122410469 region=AT H 7.990469609434532 6.172718975824192 3.713947122410469 region=AT H 6.40143960943453 5.375798975826194 3.713947122410469 region=AT N 4.525979609434333 3.0397289758262 3.713947122410469 region=AT C 3.905949609436532 1.806588975826201 3.713947122410469 region=AT N 2.512319609434528 1.889488975826207 3.713947122410469 region=AT C 1.81777960943453 3.075658975826199 3.713947122410469 region=AT C 2.443149609434533 4.280138975826198 3.713947122410469 region=AT C 3.906069609433529 4.2851089758262 3.713947122410469 region=AT O 4.581179609434535 5.328188975826199 3.713947122410469 region=AT O 4.496069609434632 0.7331889758262048 3.713947122410469 region=AT C 1.722329609434525 5.595328975826192 3.713947122410469 region=AT H 5.593309609434532 3.022278975826207 3.713947122410469 region=AT H 2.029419609434531 0.9980789758262033 3.713947122410469 region=AT H 0.732829609434532 2.981758975826207 3.713947122410469 region=AT H 1.999929609434528 6.191638975827198 4.594127122408462 region=AT H 0.6346496094345281 5.452018975826193 3.713947122410469 region=AT H 1.999929609434528 6.191638975827198 2.83376712241247 region=AT O 14.21083358810354 3.138309167411125 2.723096686605111 region=Builder H 14.02543089667981 2.188984280315999 2.506437523321645 region=Builder H 13.68653319572691 3.594963964936944 2.002373067062321 region=Builder O 1.080999055516139 9.17767593744691 1.152658341314007 region=Builder H 0.7184909649553755 9.86634542799438 0.5032845567331965 region=Builder H 0.3357998431912228 9.189755242256785 1.862183241573247 region=Builder O 17.1122058560406 4.51814899337992 7.366911670477863 region=Builder H 17.44100645075068 5.157754301518028 8.108760944282171 region=Builder H 17.70565946491429 4.724234435547034 6.590674602112457 region=Builder O 9.328511884278518 3.660849815266016 0.2242113028435828 region=Builder H 9.967260003385391 3.726812262996187 9.469148320181286 region=Builder H 9.655425486912083 4.528501836544105 0.6443625525675931 region=Builder O 3.010130829743185 8.943645861991488 5.089702927959213 region=Builder H 3.695949529538467 8.491064886824626 5.658660483512176 region=Builder H 3.525579881692078 9.740369144681102 4.735901105357398 region=Builder O 10.71563559206869 8.311699492488303 9.846214794274863 region=Builder H 10.55992096924008 9.247464600294263 0.07185303723311455 region=Builder H 10.44408622891584 8.144531246927542 8.8890985705481 region=Builder O 16.38743164405911 0.1584885167333204 4.663372117820063 region=Builder H 16.05761761458989 9.292142334928753 4.316997117938781 region=Builder H 17.32388767510343 0.1589140162317468 4.683486873312123 region=Builder O 10.57950044551037 1.046374629124646 0.8897229392746898 region=Builder H 10.06613147425571 0.9198943562670339 1.670108546493489 region=Builder H 10.00498477228148 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3.424380593347726 6.389195321257348 region=Builder H 15.29848134930262 4.47868555009602 7.0577865659904 region=Builder O 2.63642688680843 0.3630500062218347 8.136977903456689 region=Builder H 3.420995942388797 0.8251969303309199 8.567067118125566 region=Builder H 2.955566901893534 9.762009025912191 7.41573950586189 region=Builder O 0.4524819917164626 3.666829086798946 0.2677362340978668 region=Builder H 0.5774558361217254 2.707054083173161 0.00902383460941132 region=Builder H 1.245037175439135 4.111959862954686 9.843456381915839 region=Builder O 9.980588078697627 6.004549010738532 1.077175736548473 region=Builder H 10.43029551459701 6.869743362560354 0.9275093526973579 region=Builder H 10.19498383880643 5.820018943399735 2.0569412083881 region=Builder O 16.97183443960854 2.748314647743888 1.848987838865982 region=Builder H 16.01572577255109 2.876169092270551 1.733828509108444 region=Builder H 17.08922859463375 1.831057521509019 1.508119350943242 region=Builder O 10.49131096101335 9.072357368291421 6.992438731368884 region=Builder H 10.33421432437905 9.32079477461488 6.068997189155946 region=Builder H 11.42925196849546 9.363026329199856 7.133798772606962 region=Builder O 17.68136790781419 1.564021369634748 7.815722775612316 region=Builder H 17.47529010557778 2.506802721027271 7.616162762424503 region=Builder H 17.52409729560213 1.503316674470637 8.77366164306517 region=Builder O 19.27841267908759 9.12112943354968 3.065072067557654 region=Builder H 18.84252212784131 8.337903317086621 3.477271908233408 region=Builder H 19.40085324924547 9.696828457749474 3.885720253466129 region=Builder O 12.72914035793371 4.32774621250928 0.6471268462111324 region=Builder H 12.07260260212353 4.334851727873319 -0.04489319187990046 region=Builder H 13.03962401173337 5.249614228467106 0.6187869069971091 region=Builder O 19.94673295704514 3.433416130536398 5.981510910757366 region=Builder H 19.64215237210106 4.375163678363807 5.974993402648051 region=Builder H 0.8507900887977237 3.579464325800842 6.434621684862334 region=Builder O 2.323516128921359 4.058554782697713 7.119613003938347 region=Builder H 2.31867831764905 4.764121411648296 7.852890525092914 region=Builder H 3.218675834759049 3.740268136989934 7.180542919233896 region=Builder O 15.6292135215295 7.977955801595454 3.244078221228486 region=Builder H 14.67203633209491 8.175578434370385 3.498055916116975 region=Builder H 15.61718368846508 7.649204356106758 2.272590274468342 region=Builder O 0.4545521870447026 8.427302169873601 6.421149780048615 region=Builder H 0.09156085112747242 9.240330283826035 5.979417859946841 region=Builder H 1.393548587679146 8.43337928223905 6.166099140694077 region=Builder O 18.73853284762881 5.06766538655897 1.799761749936823 region=Builder H 18.15147108129203 4.278485256792111 1.981457087151024 region=Builder H 19.42534377642677 4.638891567808688 1.144502959262192 region=Builder O 12.54123955734 1.441671216119019 7.132279039742413 region=Builder H 13.08782769056532 0.724654034466259 7.557059047245516 region=Builder H 13.13897187016294 1.609924415899105 6.358130723171469 region=Builder O 2.472659256483427 5.585939404136979 9.293477745779338 region=Builder H 1.682184764090339 6.263992551443145 9.173828483684868 region=Builder H 3.219744756441034 6.11484390057569 9.64882270947696 region=Builder O 8.175218925575521 8.026470890630723 2.672209299100494 region=Builder H 8.233598912039994 8.425105224551002 1.806381335589735 region=Builder H 7.230448795600458 7.94008081330734 2.873363429273545 region=Builder O 0.6259677326936299 7.495138040080309 9.032907245377741 region=Builder H 0.8633764603239364 8.133865659046696 9.779801721114483 region=Builder H 0.5895300101274875 8.036456626293083 8.168954722953986 region=Builder O 4.937487963209981 3.082150657919888 7.111707362038729 region=Builder H 4.942509248184069 2.408796541827597 7.856128168149701 region=Builder H 5.58164879916846 3.764249702544014 7.413407384238316 region=Builder O 13.26034400323386 7.053195558266474 9.904797643840634 region=Builder H 13.19694588203253 6.87073581208888 8.922807059273444 region=Builder H 12.41819974840395 7.516108292516139 0.09817418917388729 region=Builder O 3.858995423940671 9.60984406873567 1.373177439174672 region=Builder H 2.863578831615179 9.680332757549854 1.363930607540595 region=Builder H 4.085608700281977 9.741271109967412 2.308619052980177 region=Builder O 7.661034321490415 9.659507437070488 7.735216164753281 region=Builder H 7.008740269813264 9.989273313195341 7.003625600736477 region=Builder H 8.562335177231853 9.922579881752736 7.381505206542868 region=Builder O 6.797160407049907 4.812655348926882 7.908912461720331 region=Builder H 7.153932440241189 5.573093607704062 8.46349489996202 region=Builder H 7.230525514981347 4.880496623768306 7.054659764138326 region=Builder O 4.394858430703165 7.297860411532345 6.725662578836741 region=Builder H 4.448259934786025 6.32408983428101 6.767174236233956 region=Builder H 4.493425960240694 7.53152470037333 7.737409606402467 region=Builder O 4.285744167560877 7.580194023374272 9.603665706585966 region=Builder H 5.194374716033822 7.174342213200398 9.73032542069433 region=Builder H 4.223781756177895 8.334974168007788 0.2289822101688187 region=Builder O 15.78262554116569 6.989831992779042 0.8318742640813742 region=Builder H 14.84979471735631 7.056755166492531 0.4737556701274213 region=Builder H 16.31787229954616 6.573941787394816 0.103987503606717 region=Builder O 7.715687080976097 9.797271972449094 0.3878683946744998 region=Builder H 7.357052545244966 0.7074003670215581 0.6134209351086921 region=Builder H 7.621975718467616 9.775995374433206 9.414000244880695 region=Builder O 14.697098467658 2.560345503624812 9.221100736537807 region=Builder H 14.75989589069327 3.116903651183301 8.402157701121608 region=Builder H 14.15549948863039 3.228584682593768 9.722060642662315 region=Builder O 4.874895926077391 1.451281600593675 9.451109799996823 region=Builder H 5.687304280546327 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5.54517250768343 7.027407894565139 region=Builder O 7.629517430482545 6.936038630638563 9.655443035058592 region=Builder H 7.649314489304233 7.904374920546746 9.593135586345301 region=Builder H 8.381505212873387 6.675078419059316 0.2051978979134035 region=Builder O 18.14077936255268 6.188735304935848 9.186638798609643 region=Builder H 18.4491901868303 6.03226101625231 0.1011961405583849 region=Builder H 18.83923203511195 6.79178954229154 8.853539535000023 region=Builder O 17.99017171314156 6.927772115647677 3.596120992010119 region=Builder H 18.14604087463113 6.195657239276062 2.919931374602788 region=Builder H 17.09705108361894 7.318137770261397 3.344308215030189 region=Builder O 5.471259634049831 7.758324872569086 3.736459042129892 region=Builder H 5.134986248667746 6.792212938286118 3.594799977640396 region=Builder H 5.01712482982086 8.12222177445525 4.524473388676064 region=Builder O 14.66938260815689 2.028439060010089 5.420345172892 region=Builder H 15.41565380475072 1.396802932036973 5.23616292508101 region=Builder H 14.70015428809929 2.565986980314239 4.575578855254514 region=Builder O 19.37074345334856 0.822305572816161 5.684290068054042 region=Builder H 18.79727286703565 0.7782357443878318 6.506742719859465 region=Builder H 19.51938159006695 1.807118582429755 5.745702530862826 region=Builder O 6.954373525511847 2.595074443098052 0.7565881710849802 region=Builder H 6.878295670441013 3.190130109354095 1.525269213093678 region=Builder H 7.841206436180369 2.919501815592657 0.3792880508115349 region=Builder End Lattice 20.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 End End System Mol-2 Atoms N 11.97169337651638 3.460957035371457 3.713947122410469 C 12.59685337651639 2.266107035371459 3.713947122410469 N 13.90902337651639 2.021847035371451 3.713947122410469 C 14.61319337652639 3.165317035371452 3.713947122410469 C 14.11018337651639 4.47241703537146 3.713947122410469 C 12.70180337651638 4.604617035371459 3.713947122410469 N 15.98256337648638 3.32520703537145 3.713947122410469 C 16.22778337650638 4.683937035371454 3.713947122410469 N 15.13008337650638 5.408977035371447 3.713947122410469 N 12.07132337651642 5.789477035371447 3.713947122410469 H 11.9317433765164 1.401607035371454 3.713947122410469 H 16.6642133764864 2.575897035371451 3.713947122410469 H 17.23839337651641 5.077597035371453 3.713947122410469 H 12.62878337651641 6.632717035369442 3.713947122410469 H 11.03975337651639 5.835797035371445 3.713947122410469 N 4.525979609434333 3.0397289758262 3.713947122410469 C 3.905949609436532 1.806588975826201 3.713947122410469 N 2.512319609434528 1.889488975826207 3.713947122410469 C 1.81777960943453 3.075658975826199 3.713947122410469 C 2.443149609434533 4.280138975826198 3.713947122410469 C 3.906069609433529 4.2851089758262 3.713947122410469 O 4.581179609434535 5.328188975826199 3.713947122410469 O 4.496069609434632 0.7331889758262048 3.713947122410469 C 1.722329609434525 5.595328975826192 3.713947122410469 H 5.593309609434532 3.022278975826207 3.713947122410469 H 2.029419609434531 0.9980789758262033 3.713947122410469 H 0.732829609434532 2.981758975826207 3.713947122410469 H 1.999929609434528 6.191638975827198 4.594127122408462 H 0.6346496094345281 5.452018975826193 3.713947122410469 H 1.999929609434528 6.191638975827198 2.83376712241247 O 15.070879 0.624933 1.97747 H 15.704876 0.647154 2.716357 H 14.834047 -0.317031 1.906667 O 5.261481 4.196419 7.74407 H 4.441204 3.671669 7.730579 H 5.945649 3.559702 7.470385 O 6.995985 5.313746 3.768959 H 6.970107 4.587392 4.417141 H 7.938575 5.376601 3.532374 O 1.986377 7.691611 6.349939 H 2.093304 7.687569 7.3179 H 2.898082 7.607555 6.018083 O 7.969224 3.982489 6.369913 H 8.301129 3.3769 5.683255 H 8.127834 3.49768 7.199492 O 15.012524 7.75428 3.473934 H 15.896615 7.467152 3.764345 H 14.472063 7.684544 4.281051 O 0.152127 0.449626 1.580605 H 0.126826 1.215825 0.980024 H -0.06347899999999999 -0.303029 1.001447 O 17.885891 0.888051 4.422363 H 16.977021 0.548969 4.508252 H 17.960247 1.531732 5.149373 O 4.437927 3.24664 1.186552 H 5.221876 3.365661 0.62117 H 4.197021 4.155823 1.439038 O 0.343638 3.101148 7.035131 H 0.956959 3.421167 7.720568 H -0.080358 3.914826 6.708704 O 7.370734 6.966508 5.17149 H 6.844585 7.685801 5.564152 H 7.805246 7.389694 4.409577 O 12.556635 5.274401 7.388659 H 13.224643 4.648766 7.721443 H 12.916043 5.558036 6.529139 O 4.716882 7.665025 7.665974 H 4.978012 7.690109 6.728115 H 4.110485 6.904579 7.714995 O 17.34175 -0.135269 6.988995 H 17.944219 -0.365107 6.259198 H 17.939221 -0.002284 7.746453 O 16.139628 5.52271 0.590507 H 16.315954 5.141362 -0.288061 H 15.263236 5.935261 0.489822 O 4.345923 4.771823 5.828507 H 4.694539 5.679561 5.882142 H 5.117169 4.245918 5.551015 O 10.173098 4.43006 5.167466 H 9.500199 5.132347 5.118483 H 10.897839 4.841514 5.671306 O 3.835461 7.682997 3.995623 H 3.872565 7.316565 3.094097 H 4.688719 7.420919 4.385065 O 17.356315 3.670648 1.915694 H 17.938277 2.890487 1.948375 H 16.778291 3.493833 1.152134 O 17.366831 7.003018 1.658509 H 17.93946 7.684982 2.052743 H 16.487392 7.421142 1.64595 O 6.958619 1.345715 7.446288 H 7.248631 0.457734 7.721571 H 6.02385 1.376151 7.717727 O 11.158466 6.857839 6.77454 H 11.342571 6.999973 5.828864 H 11.440763 7.691642 7.191048 O 16.285798 1.925703 7.106443 H 15.535923 1.820337 7.718804 H 17.055021 2.008742 7.697881 O 9.724005999999999 1.403719 4.123584 H 9.824945 1.945794 3.320861 H 10.115006 1.955959 4.823976 O 15.207967 5.626103 7.682154 H 15.212869 5.809122 6.72566 H 15.42335 4.677854 7.735376 O 14.083562 7.688854 6.897243 H 13.573346 7.591506 7.721015 H 13.401383 7.678533 6.202315 O 2.76504 0.290479 5.752463 H 3.13185 -0.319532 5.087832 H 2.480104 -0.299586 6.472903 O 3.421637 1.264201 7.700883 H 3.965571 1.654454 6.993609 H 2.636481 1.839577 7.730388 O 6.337084 6.113745 7.669375 H 6.671748 5.719728 6.844057 H 6.802678 6.967518 7.721252 O 9.580595000000001 4.08444 2.844528 H 8.798133 3.676838 2.432204 H 9.966144999999999 4.618218 2.127011 O 9.285907 1.274282 7.575895 H 10.109062 1.772194 7.727216 H 9.011423000000001 1.550655 6.683328 O 7.341135 1.507054 5.033762 H 7.472219 1.984434 4.195118 H 6.443993 1.767985 5.308443 O 13.513232 -0.313705 4.456712 H 14.425699 0.025724 4.481039 H 13.293724 -0.313774 3.507916 O 12.579825 1.168422 7.262715 H 13.21003 1.776347 7.688939 H 12.977641 1.000554 6.389811 O 8.665552 7.686531 6.798546 H 9.272169 7.673923 7.560292 H 9.263031 7.689002 6.029513 O 15.086172 -0.321655 7.504639 H 14.135315 -0.319755 7.71503 H 15.114618 -0.053175 6.568953 O 7.334645 4.641611 1.02913 H 7.782206 5.449027 1.339237 H 6.788068 4.375671 1.790003 O 6.523835 7.14941 2.09885 H 5.938118 6.372938 2.148105 H 6.261884 7.683623 2.869821 O 7.097959 -0.078581 2.564888 H 6.465342 -0.318208 3.265439 H 6.604265 -0.247104 1.742535 O 1.520783 5.54695 7.720669 H 1.002978 5.814736 6.940561 H 2.43589 5.515948 7.388982 O 9.545344 5.455795 7.293807 H 8.679503 5.561814 7.726794 H 9.919200999999999 4.663655 7.719418 O 10.433209 -0.091423 2.673917 H 10.840791 0.085201 1.807269 H 9.477650000000001 -0.060866 2.488521 O 0.8147180000000001 0.615304 7.590867 H 0.647633 -0.335809 7.716829 H -0.078138 0.99766 7.520079 O 14.405221 3.192299 6.423507 H 14.276004 3.967831 5.848832 H 14.517318 2.457055 5.794818 O 16.870875 7.153021 7.718921 H 17.676971 7.697274 7.76788 H 16.265695 7.687842 7.174749 O 2.61555 3.490571 6.277193 H 1.936912 4.035491 5.840259 H 3.044336 3.022448 5.538679 O 17.028359 3.445325 5.700892 H 16.460584 4.222122 5.851283 H 17.874263 3.831929 5.41213 O 0.791724 1.313816 5.505015 H -0.066389 1.747505 5.350242 H 0.604708 0.371571 5.345025 O 17.95707 6.889176 4.726325 H 18.021428 7.735665 4.249131 H 17.748919 7.155891 5.639525 O 17.81366 -0.22091 1.623364 H 17.936664 -0.31928 2.584401 H 17.861151 0.741661 1.483358 O 17.608627 4.929233 7.729149 H 17.956458 5.401158 6.951526 H 17.944325 4.022086 7.616059 O 8.880615000000001 -0.317182 5.211438 H 8.187949 -0.330886 5.895853 H 8.378603999999999 -0.318369 4.376943 O 7.336023 1.965814 1.788056 H 7.27645 2.412916 0.924951 H 8.252257999999999 1.636753 1.813188 O 11.468578 2.820639 6.327248 H 11.566098 3.318232 7.158686 H 12.290808 3.017857 5.84409 O 10.023011 7.458333 2.413036 H 9.900667 7.682953 3.352704 H 9.294544999999999 6.838907 2.228518 O 5.733742 -0.296545 6.316757 H 4.786076 -0.334103 6.537928 H 5.743071 -0.317148 5.343162 O 11.341095 -0.325557 5.756894 H 10.776369 0.324063 6.212392 H 11.046996 -0.27511 4.829878 End Lattice 20.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 End End Engine ForceField Type GAFF GAFF AtomTyping AntechamberIntegration Yes End End EndEngine eor