Cross-solvation free energies w/ evaluator

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.

Reference materials

1. https://doi.org/10.1021/acs.jctc.0c00688

2. Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies

3. The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation