[gmx-users] Restarting a gromacs calcluation

[Yang Ye]

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: 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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