[gmx-users] Calculation of non bonded interaction

[Justin Lemkul]

On 7/7/16 7:26 AM, Praveen Kumar wrote:
> Hi,
>
> I want to calculate non bonded interaction between an ion pair (say "A" and
> "B"). There are total 125 ion pairs in the system. How could I calculate
> the average non bonded interaction between one cation and anion in the
> system?
>

Set appropriate energygrps in the .mdp file.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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