[gmx-users] Running MD only for selected part of molecule

[Justin A. Lemkul]

vivek sharma wrote:
> Hi there,
>  
> I want to run MD over a part of my molecule , for few residues only (not 
> the whole molecule).
> Can I do it using GROMACS ?
> I searched for the online documentation and mailing list, but unable to 
> get appropriate information.
> If somebody has already tried such things earlier, please suggest and 
> direct me for appropriate link and address.
> 

Well, if your goal is to keep certain parts fixed and allow others to move, 
probably the easiest way to do it is to apply position restraints to the "fixed" 
part.

-Justin

> With Thanks,
> Vivek
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-- 
========================================

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

========================================