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To have a way to know how is our simulation performing in "real time", perses can generate a computer- and human-readable file (YAML?) with at least the following information:
progress: current iteration, max iterations, percent progress
free energy estimates: DDG, dDDG, number of uncorrelated samples
performance: ns/day, wall clock time per iteration, ETA for completion
To have a way to know how is our simulation performing in "real time", perses can generate a computer- and human-readable file (YAML?) with at least the following information:
We could use/revive what's in the
MultiStateSampler
in openmmtools.The text was updated successfully, but these errors were encountered: