[gmx-users] pulling direction in Umbrella sampling

Justin Lemkul jalemkul at vt.edu
Sun Apr 14 13:21:34 CEST 2013

On 4/14/13 2:09 AM, Kshatresh Dutta Dubey wrote:
> Dear Users,
> I am using umbrella sampling method for unwinding of a peptide from binding site. I have to pull peptide in -X (negative direction). Can anyone suggest me keyword for this purpose. Should I use pulling_dim = Y N N or have to define some other keywords.

Set pull_rate1 < 0 or otherwise use a different pull_geometry that allows you to 
specify pull_vec1, which allows you to set positive and negative vectors.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list