AMBER Archive (2008)

Subject: Re: AMBER: Electrostatic Energy Components

From: David A. Case (
Date: Mon Nov 24 2008 - 06:14:13 CST

On Sun, Nov 23, 2008, Jojart Balazs wrote:

> In the GAFF paper we can read the following:
> "derive torsional angle potential Vi to reproduce the
> ab initio rotational profile."

Please read the rest of the paragraph that contains the sentence you cite.
Note the part, "...makes the MM curve [*not* the torsion potential!] match the
ab initio one...". It might have been good if Junmei had plotted the
torsional part of the potential in Fig. 3, but you can do that yourself.


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