[gmx-users] pulling direction in Umbrella sampling

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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