[gmx-users] umbrella sampling pull to -z direction

Justin Lemkul 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
> to
> 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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