Dear Amber community,
I was wondering if anybody has used a modified RESP routine to derive
charges, with the constraints that equivalent atoms (eg. the hydrogen atoms
in a methyl group) in a molecule get the same charges? I could not find any
examples. I am guessing this may lead one back to the GAFF charges, but
just checking..
Thanks in advance,
Neela
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Received on Tue Jun 30 2015 - 02:00:02 PDT
