[gmx-users] Problem with small number of water molecules

Justin Lemkul jalemkul at vt.edu
Tue Mar 11 19:28:36 CET 2014

On 3/11/14, 2:24 PM, ehs wrote:
> Thanks Justin.
> I didn't use maxsol for this particular example.
> How can force water to distribute evenly in the box? I thought energy
> minimization could do it and but in my case, no success so far.

I don't know about evenly, but you can do it randomly with genbox -ci -nmol.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list