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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Extract Gradients #67

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR extends the utility script used to extract statistics from the output of a force balance optimisation to also extract the gradient of the objective function with respect to each refit parameter.

Status