next up previous contents
Next: PotsExport2Gromacs Up: MagicTools procedures reference: Previous: SplitDFset   Contents


GromacsTopology(mcmfile, topfile='topol.top')

Creates a http://www.gromacs.org/Documentation/File_Formats/Topology_FileGROMACS topology file http://manual.gromacs.org/current/online/top.html*.top from a given of mcm-file or a list of mcm-files. Number of molecules in the resulting system should be stated manually once the top-file is created.
mcmfile*
- Name of the mcm-file or a list of such files (mandatory argument).
topfile
- Name of the output GROMACS topology file. Default: topol.top
Examples:
MagicTools.GromacsTopology('dmpc_NM.CG.mcm') - system of single molecular type
MagicTools.GromacsTopology(['dmpc.mcm','dopc.mcm'],'dmpc_dopc.top') - system having two different molecular types



Alexander Lyubartsev 2016-05-03