[AMBER] RESP: charges on equivalent atoms

From: Neelanjana Sengupta <senguptan.gmail.com>
Date: Tue, 30 Jun 2015 09:55:20 +0100

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,
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Received on Tue Jun 30 2015 - 02:00:02 PDT
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