AMBER Archive (2008)

Subject: RE: AMBER: Electrostatic Energy Components

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sat Nov 22 2008 - 11:21:22 CST

Hi Balazs,

> Based on this, and on our previous mailing with Junmei, we think that
> they made a mistake in the parameter fitting during the development of
> the GAFF forcefield. He used only the QM profile, and not the 'QM-MM_1'
> profile. Is this mean that the torsional parameters were obtained not in
> the correct way?

This would be bad... Is the exact fitting method he used described in detail
anywhere? It may be in the GAFF paper but I didn't look that closely and
don't have it to hand at the moment.

Perhaps Junmei can comment here.

All the best
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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