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real-time analysis output #916

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ijpulidos opened this issue Jan 19, 2022 · 0 comments · Fixed by #979
Closed

real-time analysis output #916

ijpulidos opened this issue Jan 19, 2022 · 0 comments · Fixed by #979
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@ijpulidos
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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

We could use/revive what's in the MultiStateSampler in openmmtools.

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