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.
...dac
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Received on Fri Dec 05 2008 - 16:32:58 PST
