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

Dallas B. Warren Dallas.Warren at pharm.monash.edu.au
Tue Feb 17 05:05:10 CET 2009

OK, well I got this wrong.

If you want to extend or continue a simulation that has completed, you still have to use tpbconv.  It is used to change the number of steps, then you feed that into mdrun with the checkpoint file.  The only time you don't need tpbconv now is with a crashed simulation.

I have added the information here: http://wiki.gromacs.org/index.php/Extending_Simulations

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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