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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
The text was updated successfully, but these errors were encountered:
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:
The text was updated successfully, but these errors were encountered: