[gmx-users] is there any tool for flexibility?
jalemkul at vt.edu
Sun Sep 1 18:29:59 CEST 2013
On 9/1/13 12:28 PM, Albert wrote:
> On 09/01/2013 06:03 PM, Justin Lemkul wrote:
>> 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 meanings ;)
> thanks a lot for kind messages.
> but there are a lot of water molecules in those region. Moreover, those water
> molecules can exchange with bulk environment. In this case, it would be very
> difficult to use g_msd or g_rmsf for this purpose.....
Well, you wouldn't analyze everything at once, that's what index groups are for.
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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