Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

ABSTRACT: We present a methodology for defining and optimizing a general force field for classical molecular simulations, and we describe its use to derive the Open Force Field 1.0.0 small-molecule force field, codenamed Parsley. Rather than using traditional atom typing, our approach is built on the SMIRKS-native Open Force Field (SMIRNOFF) parameter assignment formalism, which handles increases in the diversity and specificity of the force field definition without needlessly increasing the complexity of the specification. Parameters are optimized with the ForceBalance tool, based on reference quantum chemical data that include torsion potential energy profiles, optimized gas-phase structures, and vibrational frequencies. These quantum reference data are computed and are maintained with QCArchive,

SUBMITTER: Qiu Y 

PROVIDER: S-EPMC8511297 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature