[gmx-users] How to assign charge group codes to atoms of new residue -Regd
rameshgromacs at gmail.com
Wed Feb 8 20:05:02 CET 2012
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.
Any help will be highly appreciated.
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