Building an open, self-consistent force field for biopolymers and small molecules with the open force field initiative infrastructure

The Open Force Field (OpenFF) Initiative develops open, reproducible force fields for atomistic molecular simulations as well as automated infrastructure and systematic methodology for their parametrization and validation. Here we describe the extension of the OpenFF infrastructure to support biopolymers, enabling simulations of both small molecules and biopolymers with a self-consistent force field. The OpenFF workflow includes OpenFF QCSubmit for automated submission and curation of quantum chemical (QC) datasets via the Molecular Sciences Software Institute QCArchive project; OpenFF Toolkit for preparation of molecular topologies and parameter assignment using direct chemical perception via SMIRKS Native Open Force Field (SMIRNOFF) typing; OpenFF Evaluator for reproducible estimation of condensed phase physical properties from simulations; and ForceBalance for robust parameter optimization targeting both QC and physical property data.