[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.
Dr Dallas Warren
Pharmacy and Pharmaceutical Sciences
A polar bear is a Cartesian bear that has undergone a polar transformation
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