Stanislaw Bobritsky wrote:
Hello all!
I have partially computed trajectory (several ns), but I need to modify
one simulation option at the current time: the output frequency. And to
continue the simulation with new output frequency from that point.
May I "decompile" a .cpt checkpoint file in one way or another to get
.tpr with my modified option?
Or how can I do this in another way?
I believe you can use the original .mdp, change the nxxxout settings,
and regenerate the .tpr with grompp, and use that with your current .cpt
as input to mdrun. The .cpt has only the current state information
needed by the various algorithms, and not time-independent quantities
(like reference temperatures for T-coupling or output frequencies). The
original (and regenerated) .tpr hold both sorts of information, but the
time-dependent information is over-ridden if a .cpt is supplied to
mdrun. It will be trivial to verify with "mdrun -reprod" that runs with
the old and new .tpr produce the same simulation with different rates of
output.
Mark
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