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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