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Add an equilibration phase for slow-equilibrating properties #593

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lilyminium opened this issue Jan 6, 2025 · 0 comments
Open

Add an equilibration phase for slow-equilibrating properties #593

lilyminium opened this issue Jan 6, 2025 · 0 comments

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@lilyminium
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Related to #591. As discussed in the FF fitting meeting and on Slack, one solution to slow-equilibrating properties would be have an "iteration 0" in FF optimization and benchmarking that allows the use of previously simulated boxes to provide initial coordinates.

This solution should ideally:

  • generalize broadly and robustly to unseen properties (i.e. there should be no danger of similar but different properties contaminating a run)
  • generalize across force fields
  • allow use of previously-computed data outside of the current Evaluator run
  • work across optimization and benchmarking
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