Dear Gromacs Users,
I think I did not frame my question correctly tha last time around. Sorry. Lets
say for a C-H (alkyl) bond the partial charges ( from SEMI-EMPIRICAL) are (in
bracket) ....C(0.234)-H(0.045) . so when I am using united atom ff such as
GROMOS96 should I take the partial charges on carbon as sum of partial charges
on C and H (which im my eg becomes 0.234 + 0.045 =0.279), ??
regards,
nahren
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