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

[Justin A. Lemkul]

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.

-Justin

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


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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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