Hi all,
I'm wondering if there is a way to 'monitor' and pre-emptively stop or cancel a MD run if certain criteria are met. Right now I want to look at if the RMSD value goes above a certain threshold, but I would be interested to know if there is a general method to do this with other metrics of interest.
I need to run a huge number of MDs (on the order of 10,000s) and ideally I would like to run all of them on the order of 10s of nanoseconds; but obviously this will take a huge amount of computational resources and take forever.
I have good reason to believe most of these starting structures will have their RMSD values shoot up high very early on in the simulation, so I want to filter these out and not waste computational time.
Thanks,
Chris
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Received on Wed Mar 16 2022 - 13:00:03 PDT
