[gmx-users] Extending simualtions

Dr. Vitaly Chaban vvchaban at gmail.com
Wed May 29 17:40:11 CEST 2013

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                                           --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * 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/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list