[gmx-users] How to use g_energy after parellal mdrun

[vivek sharma]

Hi Jochen,

Thanks for your response. That was some syntax error, now I am getting only
single .edr file.
Is there any restriction in mdp file parameters while running it in parallel
mode ?
And, is it necessary to run energy minimization and position restraining
before running final mdrun ?

With Thanks,
Vivek

2008/8/27 Jochen Hub <jhub at gwdg.de>

> vivek sharma wrote:
>
>> Hi There,
>> I am running gromacs in a parellel architecture using -np 20.
>> Now I want to generate the energy plot using g_energy, but there are 20
>> .edr files.
>>
> Really? I get only one ener.edr, even in parallel mode. Or did you use
> -multi?
>
> Jochen
>
>
>
>
>  How should I use the g_energy command or which .edr file I should use?
>>
>> Any suggestion would be of great help..
>>
>> With Thanks,
>> Vivek
>> ------------------------------------------------------------------------
>>
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>
>
> --
> ************************************************
> Dr. Jochen Hub
> Max Planck Institute for Biophysical Chemistry
> Computational biomolecular dynamics group
> Am Fassberg 11
> D-37077 Goettingen, Germany
> Email: jhub[at]gwdg.de
> Tel.: +49 (0)551 201-2312
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