[gmx-users] Restarting a gromacs calcluation

[David van der Spoel]

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: 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
>> _______________________________________________
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-users
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>>
>>  
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++