[gmx-users] customized pairtypes with OPLS/AA
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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