[gmx-users] How to assign charge group codes to atoms of new residue -Regd

ramesh cheerla 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.

Thank you

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