[gmx-users] trivial question about water molecules

[Justin Lemkul]

On 1/21/16 11:47 AM, Marta Wisniewska wrote:
> Hello Gromacs Users;
>
> I'd like to calculate the # of replaced water molecules by sodium chloride
> in my system . I added a 0.15M concentration of NaCl. How can I calculate
> the number of water molecules, which are replaced by ions?
>

genion replaces a water molecule with an ion, so the number of waters replaced 
equals the number of ions added.

-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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