Triguero, Luciano O wrote:
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.
Thank again,
yes. take care that the time used is the same for edr and trr file.
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: 305-284-3938
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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