Hi everyone,
We are trying to perform metadynamics for the first time using the NFE
toolkit. I would like to ask a few trivial questions.
1) Is it possible to run the abmd in pmemd.cuda or do we need to use the
parallel mpi version?
2) How would we be able to extract the particular image/snapshot from the
basins generated in the free energy diagram?
Regards,
Sruthi Sudhakar
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Received on Thu Mar 17 2022 - 02:30:02 PDT
