[gmx-users] Restart dynamics when trr files removed

John Whittaker johnwhittake at zedat.fu-berlin.de
Mon May 13 15:22:48 CEST 2019


> But NO - I can't restart the simulation  from 50 ns on without trr files

There should be a checkpoint file called (by default) state.cpt that was
generated when your 50 ns simulation finished. You can use this file to
continue your run from the final state of that simulation with:

gmx mdrun -cpi state.cpt

Your checkpoint file might be named something different than "state.cpt",
but regardless, that procedure should do the trick.

Good luck,


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