AMBER Archive (2007)

Subject: Re: AMBER: Polarizable potentials

From: David A. Case (case_at_scripps.edu)
Date: Mon Nov 26 2007 - 20:23:05 CST

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.

....dac
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