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class=\"section-number\">1.1. </span>molsys","<span class=\"section-number\">1.1.1. </span>molsys package","<span class=\"section-number\">1.1.1.1.1. </span>molsys.addon package","<span class=\"section-number\">1.1.1.1.2. </span>molsys.fileIO package","<span class=\"section-number\">1.1.1.1.3. </span>molsys.util package","<span class=\"section-number\">1.1. </span><cite>wtp</cite>: Web Toper file","<span class=\"section-number\">1. </span>File Formats","MOLSYS","<span class=\"section-number\">1. </span>API Documentation","<span class=\"section-number\">2. </span>Addons","<span class=\"section-number\">2.2. </span>The ACAB addon","<span class=\"section-number\">2.1. </span>The FF addon","<span class=\"section-number\">1. </span>Quickstart","Utility Modules","moldenx","<span class=\"section-number\">3. </span>Utility Modules","<span class=\"section-number\">3.1. </span>MM Program Interfaces"],titleterms:{"1x1x1":10,"2x2x2":10,"3x3x3":10,"4x4x4":10,"new":10,The:[10,11],acab:10,addon:[2,9,10,11],advanc:10,aftyp:4,aginp:3,algorithm:10,api:8,apo:10,approach:10,arrai:3,assign:11,atomtyp:4,axial:10,base:2,basic:12,beyond:10,block:[5,10],caveat:10,cell:10,cell_manipul:4,cif:3,clearer:10,color:10,constraint:10,content:[1,2,3,4],copyright:14,credit:10,cubeio:4,detail:[10,11],disclaim:10,document:[7,8,10],domain:10,edg:10,elem:4,exampl:[5,10,11],fconn_valid:4,featur:10,feautur:11,ff_descriptor:4,ffparamet:4,file:[5,6,10,11],fileio:3,format:[3,6],fragment:[2,4],further:11,gener:11,glossari:10,graph:2,h5craft:4,hessio:4,how:7,hydrogen:4,idea:11,imag:4,improv:10,indic:7,instal:10,interfac:16,introduct:[10,11,14,16],isomer:10,isoreticular:10,lammp:16,lammpstrj:3,licens:10,loop:10,lqg:4,manipul:[],mfpx:3,misc:4,modul:[1,2,3,4,13,15],mol2:3,mol:1,moldenx:14,molecul:2,molsi:[0,1,2,3,4,7],motiv:10,multipl:10,net:5,note:10,overview:10,packag:[1,2,3,4],parameter:11,parutil:4,pcu:10,period:12,plain:3,plotter:4,prepar:11,problem:10,program:16,pyscipopt:10,quickstart:12,rational:5,rcsr:4,refer:10,revers:10,ric:2,rotat:4,rtl:10,run:11,scheme:11,scip:10,section:5,slicer:4,solut:10,solver:10,spacegroup:4,specif:5,spg:2,stow:1,submodul:[1,2,3,4],subpackag:1,supercel:10,system:12,tabl:7,technic:[10,11],test:10,thi:7,time:4,todo:1,toper:[4,5],topo:1,topolog:10,transform:4,turbo:3,txyz:3,unit:[4,10],unit_cel:4,usag:14,use:7,util:[4,13,15],variabl:10,web:5,why:[7,10],wip:10,workflow:10,write:[],wtp:5,xyz:3,zmat:2}})