[gmx-users] stopping and restarting a simulations after adding more constraints

Tsjerk Wassenaar tsjerkw at gmail.com
Sun Jun 28 20:51:18 CEST 2009

Hi Jayant,

On Sun, Jun 28, 2009 at 8:23 PM, jayant james<jayant.james at gmail.com> wrote:
> Hi!
> I have been performing a distance restrained simulation for 7ns and now I
> feel that its time to throw in a few more distance restraints. So this is
> what I am planning to to
> 1. Stop the simulation .The command would be,  killall mdrun
> 2. Add the two constraints into the disres.itp
> 3. use grompp and later the mdrun command.
> The question is, Since I am restarting the simulation from 7ns I
> shoudn't give gen_vel=Yes.
> Am I right?


> Thanks
> Jayant James

You're welcome :)


Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

More information about the gromacs.org_gmx-users mailing list