[gmx-users] pulling direction in Umbrella sampling
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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