[gmx-users] umbrella simulation -pulling in other directions
jalemkul at vt.edu
Sun Feb 21 21:21:48 CET 2016
On 2/21/16 8:28 AM, Nikhil Maroli wrote:
> Dear all,
> i am doing Umbrella sampling,as my ligand is in x axis after i made a
> box,so i have to pull it towards -x direction instead of z which mention in
> tutorial, can i give
> pull_coord1_rate = -0.01
> negative rate? is it make any sense or is there any ohter method to pull in
> -X direction
> i have attached an image,waiting for the valuable suggestions!!
A negative pull rate causes the COM distance between the pulled and reference
groups to decrease over time. It does not necessarily dictate the direction
along an axis in which the pulled group will move. To pull along -x you need to
set pull-coord1-vec appropriately.
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
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