Milan Melichercik wrote:
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.
Check where your trr or edr file ends using gmxcheck -f or -e. The
shorter will be used by tpbconv for your new tpr. Specify tpbconv with
-f and -e.
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: [EMAIL PROTECTED] 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:
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