[gmx-users] umbrella sampling pull to -z direction
jalemkul at vt.edu
Fri Aug 19 14:02:36 CEST 2016
On 8/19/16 7:59 AM, Nikhil Maroli wrote:
> Dear all,
> I wanted to do an US of a protein-ligand system, my ligand is situated on
> -z direction as in Fig (below link)
> if I change the option
> pull_coord1_dim = N N Y
> pull_coord1_dim = N N -Y
> it will work or is ther any way to deal in this situations?
There is no such option as -Y. N = no, Y = yes.
To pull along a negative direction, either specify a negative axis for pulling
or supply a negative pull rate, depending on which geometry you're using.
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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