[gmx-users] Extending simualtions

[Dr. Vitaly Chaban]

On Wed, May 29, 2013 at 3:14 PM, Fábio Filippi Matioli <
fabiofima at hotmail.com> wrote:

> Hello, I have a problem.
> I try to extending my simulation. I made this steps.
>
> tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
> mdrun -s next.tpr -cpi previous.cpt
>
> I need to put more things on mdrun, or only this? because my first mdrun
> had 4 or 5 outputs, or the extending recognize de outputs from the first
> time?
>


Checkpoint file contains everything you need to go on.




> I cant run, and gromcs give me this error
>
> File appending requested, but only 2 of the 4 output files are present
>
> Tnks
>
>
>

I believe the idea is that you should have trajectory file, energy file,
logfile, etc, so that gromacs could append them. If they have non-default
name, you probably should specify them explicitly in the invocation line.


Dr. Vitaly Chaban













> Fábio Filippi MatioliGraduando em Física MédicaUNESP-BotucatuTel (19)
> 9291.6738                                           --
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