[gmx-users] Re: displacement of Drug molecule during position restrained MD

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 24 14:58:50 CET 2010

Quoting sagar barage <sagarbarage at gmail.com>:

> Dear sir,
>        I am dealing with drug-Enzyme MD but during position restrained MD
> drug molecule moved from its original position of initial file.
> So what i can do for that?

Create a position restraint file for the ligand and restrain it as you would
anything else.


> Plz help me waiting for your reply.
> --
> Sagar H. Barage
> sagarbarage at gmail.com


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


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