[gmx-users] Re: Targeted MD
Mark.Abraham at anu.edu.au
Thu Jan 10 23:30:47 CET 2008
Steven Kirk wrote:
> Mark Abraham <Mark.Abraham at anu.edu.au> wrote
>> "Non-Protein" serves well here. So a usual tc-grps line has "Protein
>> Non-Protein" for a protein simulation.
> A supplementary question.
> The tc-grps line can take predefined standard group names such as
> 'System', 'Protein' and 'Non-Protein'.
> Does the 'Protein' group need to actually BE a protein, or are 'Protein'
> and 'Non-Protein' really synonyms for
> 'PresumablyBigMoleculeOfInterestProteinOrNot' and 'EverythingElse' ?
I haven't read the code or found any mention in the manual, but I expect
that src/share/top/aminoacids.dat contains the names of any amino acids,
and thus implicitly defines these groups.
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