[gmx-users] is there any tool for flexibility?
jalemkul at vt.edu
Sun Sep 1 18:03:59 CEST 2013
On 9/1/13 11:36 AM, Albert wrote:
> I've finished a MD with Gromacs and I found that the water molecules inside
> certain region of my protein is very flexible: the movement of them are very
> fast; in other region there are very stable. I am just wondering is there any
> tool in Gromacs can differentiate the water molecules' flexibility?
Maybe g_msd or g_rmsf, but I don't think there's anything specifically designed
to address water molecules, and the term "flexibility" can have far too many
Justin A. Lemkul, Ph.D.
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
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