[gmx-users] Restarting a gromacs calcluation

[Milan Melichercik]

Dňa Pi 16. Marec 2007 14:19 Triguero, Luciano O napísal:
> Dear Users,
>
> Thank for your help. I started a 10 ns simulation, but it dies because of
> an error in the cluster PBS system, so I want to continue the simulation
> from the last (r,v) point. May I still use tpbconv to restart from that
> last point and continue the simulation.

Sure - as far as I know. It will generate new .tpr, which you will use for 
starting the simulation - when it is finished, simply concatenate 
trajectories, energy files with trjcat and eneconv.

Milan

>
> Thank again,
>
> Luciano
>
> Dr. Luciano Triguero College of Art and Science Department of Physics and
> Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118
> Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938
>
> ________________________________
>
> From: gmx-users-bounces at gromacs.org on behalf of Yang Ye
> Sent: Fri 3/16/2007 8:49 AM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Restarting a gromacs calcluation
>
>
>
> Can you be more specific? Continue or start new simulation. Use tpbconv
> to extend your simulation.
>
> On 3/16/2007 9:37 AM, Triguero, Luciano O wrote:
> > Dear users,
> >
> > How do I restart a gromacs simulation?
> >
> > Ciao,
> >
> > Luciano
> >
> > Dr. Luciano Triguero College of Art and Science Department of Physics and
> > Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box
> > 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office:
> > 305-284-3938 _______________________________________________
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