On Tue, Feb 02, 2021, Liao wrote:
>Yes I’m using the Langevin thermostat. So does that mean if I save my MD
>half way but also keep it running, when I restart another one from the
>saved restart file, the new trajectory will always be different from the
>one that kept running?
>What if I wanted to exactly reproduce the continuous trajectory from the
>half-way saved restart frame?
Amber doesn't provide any way to do this using a restart file saved part way
through the trajectory: there is no record of what random number seed was
being used at that point.
You can re-run a trajectory from the beginning, because the seed that was
actually used is printed in the output. Use that value for ig in your
re-run. But you can't use CPU parallel for this, since that code is
non-deterministic. And you should not re-use an old seed for any other
purpose.
...hope this helps....dac
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Received on Wed Feb 03 2021 - 06:00:04 PST
