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 :-)
Mark
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