[gmx-users] customized pairtypes with OPLS/AA

[Justin Lemkul]

On 8/29/12 12:33 PM, Krzysztof Murzyn wrote:
> Justin, Thank you very much. I assume that pairs in pairtypes are used to
> calculate 1-4 VdW interactions only and do not influence calculations of
> short range VdW?
>

Correct.  You can do a quick single-point energy calculation with the original 
and modified force fields to verify that things are working correctly.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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