Re: AMBER: Polarizable potentials

From: David A. Case <>
Date: Mon, 26 Nov 2007 18:23:05 -0800

On Mon, Nov 26, 2007, Denis Courtier wrote:
> I am trying to run a NAc-proline molecule in a polarizable potential.

This is going to be a significant task. GAFF and antechamber can't help,
since they are designed for non-polarizable models. You will have to learn
how to generate charges and other parameters by hand, presumably by studying
and following the way in which the protein/nucleic acid polarizable parameters
were generated. This is not for the faint of heart.

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Received on Wed Nov 28 2007 - 06:07:25 PST
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