Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids
Jorge Pulido, Luis Macaya, Esteban Vöhringer‐Martinez
Abstract
The accuracy of predicting thermophysical properties through molecular dynamics simulations is constrained by the precision of the models used to describe molecular interactions. The Open Force Field Initiative has established a computational structure to develop new models and introduced two nonpolarizable force fields, Parsley and Sage. Sage version 2.0.0 focused on refining Lennard-Jones parameters to accurately reflect thermophysical properties. In this context, we evaluate the ability of our introduced D-MBIS nonbonded force field parameters to replicate liquid densities and enthalpies of evaporation of 49 neutral compounds from the ThermoML database using the openff-evaluator package. Our findings confirm that our ab initio derived nonbonded force field parameters with an implicit description of the polarization accurately mirror both thermophysical properties with a high degree of precision.