Cross-solvation free energies w/ evaluator
Driver | Approver | Contributors | Stakeholder |
|---|---|---|---|
@Anna Kapp @Simon Boothroyd @Pavan Behara | @David Mobley |
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Objective | Validate the performance of various versions of OpenFF for cross-solvation energies of small molecules |
Due date | Dec 31, 2021 |
Key outcomes | |
Status | NOT STARTED |
Problem Statement
Experimental cross-solvation free energies are used as a metric to validate/calibrate the performance of force fields and a systematic study by Kashefolgheta et al. [1,2] includes an array of 25 x 25 curated experimental solvation energies of 25 solutes in each of the same 25 solvents, carefully chosen from low polarity to high polarity, thus providing a better test bed covering a wide range of intermolecular interactions, to properly gauge a force field’s performance.