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xmol2gro
Converts *.xmol
file ifilename* to a *.gro
file ofilename*.
- molnames*
- - list of molecular types that are present in the system
- nmols*
- - list stating how many molecules of the respective type are present in the system
- natimol*
- - list stating how many atoms each molecular type has
- nconf
- - how many configurations to write.
Example:
MagicTools.xmol2gro(input.xmol, output.gro, molnames=['DMPC','WAT'],
nmols=[98,2700], natimol=[118,3], nconf=1)
Alexander Lyubartsev
2016-05-03