Steven Kirk wrote:
Mark Abraham <[EMAIL PROTECTED]> wrote
"Non-Protein" serves well here. So a usual tc-grps line has "Protein
Non-Protein" for a protein simulation.
Mark
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.
Mark
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