[gmx-users] About position restraint specification

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 23 14:48:10 CET 2009

Lee Soin wrote:
> Hello, all!
> Which option in .mdp file is used to specify position restraint and the 
> corresponding force constant?

In your topology, you should have something like:

#ifdef POSRES
#include "posre.itp"

The posre.itp file contains force constants; in the .mdp file you can "define = 


> -- 
> Sun Li
> Department of Physics
> Nanjing University, China
> ------------------------------------------------------------------------
> _______________________________________________
> 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