[gmx-users] customized pairtypes with OPLS/AA

Justin Lemkul jalemkul at vt.edu
Wed Aug 29 18:35:17 CEST 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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