Re: AMBER: Amber charge problem

From: Bill Ross <>
Date: Mon, 13 Oct 2003 18:21:00 -0700 (PDT)

> For the atoms which have the same atom type, is it
> necessary to keep the same charge on them? Sometimes,
> some of them involve H-bonding with other groups. I
> think that the charge on such atoms should be
> different with other atoms which gave the same atom
> type. But it seems amber force field never cares it.
> Can I keep all the other parameters the same, but
> permit them different charge?
Charges are set in the residue definition instead of the
atom types definition so that they can vary for each atom.

Bill Ross

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Received on Tue Oct 14 2003 - 02:53:00 PDT
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