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

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 10 12:46:41 CEST 2008

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" 


> 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


More information about the gromacs.org_gmx-users mailing list