xmol2gro
Converts *.xmol file ifilename* to a *.gro file ofilename*.
- ifilename
- - input .xmol file
- ofilename
- - output .gro file
- 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 convert, default=1.
Example:
MT.xmol2gro(input.xmol, output.gro, molnames=['DMPC','WAT'],
nmols=[98,2700], natimol=[118,3], nconf=1)
Two component system of 98 molecules of DMPC (118 atoms) and 2700 molecules of water (3 atoms)
