On 9/02/2012 6:05 AM, ramesh cheerla wrote:
Dear Gromacs users,
As i am planning to use Gromacs for
simulations of my system consisting of CH3-CH2-O, and as the
CH3-CH2-O residue parameters are not available by default in
charmm27.ff, so i am trying to add the parmeters of this residue to
charmm27.ff,but struck where i am not sure how to assign charge group
codes which will be denoting the charge group numbers for the atoms of
this residue in .rtp file.Is there any procedure that has to be
followed to assign particular values as charge group codes.
One atom per charge group. There's discussion of this issue in the
mailing list archives.
Mark
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