Re: [gmx-users] maxh mdrun option does not work with REMD simulation

2016-04-05 Thread Mark Abraham
Hi, It should work, but apparently doesn't. Please open an issue at redmine.gromacs.org and include a tarball of your tpr files so we can see the problem happen and fix it. Meanwhile, I suggest the approach of using gmx grompp to construct a run that will complete in the maximum time you can

Re: [gmx-users] maxh mdrun option does not work with REMD simulation

2016-04-05 Thread Maud Jusot
Hello again I still don’t manage to restart correctly REMD simulation (see my previous message) but I can add some details. When it restarts, gromacs doesn’t create new checkpoint files (no matter –cpt option is), and doesn’t stop at maxh time. I tried with 3 different versions of gromacs