[gmx-users] Continuation of Runs and Checkpoint File Use

Dallas B. Warren Dallas.Warren at pharm.monash.edu.au
Tue Feb 10 05:35:50 CET 2009

I just want to check that I have the new behaviour of things right.

To start a simulation we have something like:

grompp -f md -p KPF -c md_-1 -t md_-1 -e md_-1 -o md_0
mdrun -deffnm md_0

Now, to continue this run once it finishes, for the same length of time specified in the md.mdp file etc, we simply have to do:

mdrun -deffnm md_1 -cpi md_0 -s md_0

So basically, have to supply a tpr file, which provides all the structure, simulation etc information, then the cpt file provides the system state information.

That correct?

Catch ya,

Dr Dallas Warren
Pharmacy and Pharmaceutical Sciences
Monash University

A polar bear is a Cartesian bear that has undergone a polar transformation
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