Objective
Validate the performance of various versions of OpenFF for cross-solvation energies of small molecules
Due date
Key outcomes
List expected outcomes and success metrics
Status
Driver | Approver | Contributors | Stakeholder |
|---|---|---|---|
@Anna Kapp |
Objective | Validate the performance of various versions of OpenFF for cross-solvation energies of small molecules |
Due date |
|
Key outcomes | List expected outcomes and success metrics |
Status |
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.
Add links to relevant research and any other key documents