[gmx-users] Periodic saving of checkpoint file

Nicolas Cheron nicolas.cheron.boulot at gmail.com
Mon Nov 5 17:14:28 CET 2018

Dear all,

I would like to run a long NVT simulation and save a checkpoint file every
10ps (in order to then run short NVE simulations from each checkpoint). Is
there a way to save a .cpt file every 10ps in an automatic way?

I can do it with other program, for example with Amber "ntwr=-5000" will
save a new restart file every 5000 steps. For now with Gromacs, the only
thing I have found is to write a loop where at each step I extend the
simulation time of 10ps with convert-tpr, perform the 10ps simulation, save
the .cpt, and then loop again.

Thanks for your help.


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