AMBER Archive (2008)

Subject: Re: AMBER: Electrostatic Energy Components

From: Balazs JOJART (jojartb_at_pharm.u-szeged.hu)
Date: Mon Nov 24 2008 - 06:19:42 CST

Dear David and Junmei,
Thanks for the explanation!
Balazs

David A. Case wrote:
> 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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