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 ;)
-Justin
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
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Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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