The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling

Overview

Journal J Phys Chem B

Publisher American Chemical Society

Specialty Chemistry

Date 2024 Jul 11

PMID 38989715

Authors

Lily Wang

Pavan Kumar Behara

Matthew W Thompson

Trevor Gokey

Yuanqing Wang

Jeffrey R Wagner

Daniel J Cole

Michael K Gilson

Michael R Shirts

David L Mobley

Affiliations

Soon will be listed here.

Abstract

Force fields are a key component of physics-based molecular modeling, describing the energies and forces in a molecular system as a function of the positions of the atoms and molecules involved. Here, we provide a review and scientific status report on the work of the Open Force Field (OpenFF) Initiative, which focuses on the science, infrastructure and data required to build the next generation of biomolecular force fields. We introduce the OpenFF Initiative and the related OpenFF Consortium, describe its approach to force field development and software, and discuss accomplishments to date as well as future plans. OpenFF releases both software and data under open and permissive licensing agreements to enable rapid application, validation, extension, and modification of its force fields and software tools. We discuss lessons learned to date in this new approach to force field development. We also highlight ways that other force field researchers can get involved, as well as some recent successes of outside researchers taking advantage of OpenFF tools and data.

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