[gmx-users] number of water molecule

[Justin Lemkul]

On 7/15/16 10:19 AM, Alexander Alexander wrote:
> Dear gromacs user,
>
> Just suppose a single amino acid is adsorbing to a solid surface in aqueous
> solutions. I was wondering how I can find out the number of water
> molecules(immediate to the surface) that are washed away by amino acid in
> such an adsorption?
>

Count the number of waters in the first solvation layer using, e.g. gmx select.

-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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