[gmx-users] Extending simualtions

Mark Abraham mark.j.abraham at gmail.com
Wed May 29 19:09:29 CEST 2013

If you want to have the default behaviour of appending new output to the
old files, GROMACS needs to be able to find those files and their content
must be unchanged. If you cannot/will not satisfy that condition, you can
use mdrun -noappend to force GROMACS to simulate on. Making sense of your
output files is then your problem.


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?
> I cant run, and gromcs give me this error
> File appending requested, but only 2 of the 4 output files are present
> Tnks
> Fábio Filippi MatioliGraduando em Física MédicaUNESP-BotucatuTel (19)
> 9291.6738                                           --
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