[gmx-users] RMSD truncation Restart simulation problems

Mark Abraham Mark.Abraham at anu.edu.au
Mon Mar 7 15:24:45 CET 2011

On 7/03/2011 8:23 PM, Henri Mone wrote:
> Dear Gromacs Users/ Experts and Beginners,
> I'm using Gromacs 4.5.3 to run REMD simulation. The REMD simulations
> stooped abruptly and therefore the replicas have uneven information.
> One of the checkpoint differ in time and frame compared to other
> replicas.  My case is very similar to the problem reported in the
> Gromacs mailinglist [1].
> I did what was suggest in the above [1] to truncate all the
> trajectories to a previous checkpoint which is available (I have
> extensive checkpoint files backups). Even after truncation it does not
> work. Gromacs terminates immediately after realizing the files got
> truncated.

What does gmxcheck say about the time step in each of your .cpt files? 
Before and after you played with things?

What messages accompany the termination? We can't help you without 
diagnostic data :-)


More information about the gromacs.org_gmx-users mailing list