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

[Tsjerk Wassenaar]

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?

Yes.

> Thanks
> Jayant James

You're welcome :)

Tsjerk



-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
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