Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation.

ABSTRACT: Developing accurate classical force field representations of molecules is key to realizing the full potential of molecular simulations, both as a powerful route to gaining fundamental insights into a broad spectrum of chemical and biological phenomena and for predicting physicochemical and mechanical properties of substances. The Open Force Field Consortium is an industry-funded open science effort to this end, developing open-source tools for rapidly generating new high-quality small-molecule force fields. An integral aspect of this is the parameterization and assessment of force fields against high-quality, condensed-phase physical property data, curated from open data sources such as the NIST ThermoML Archive, alongside quantum chemical data. The quantity of such experimental data in op

SUBMITTER: Boothroyd S 

PROVIDER: S-EPMC9245177 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature