The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. Journal Article uri icon

Overview

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.

publication date

  • July 25, 2024

has restriction

  • hybrid

Date in CU Experts

  • July 12, 2024 9:14 AM

Full Author List

  • Wang L; Behara PK; Thompson MW; Gokey T; Wang Y; Wagner JR; Cole DJ; Gilson MK; Shirts MR; Mobley DL

author count

  • 10

Other Profiles

Electronic International Standard Serial Number (EISSN)

  • 1520-5207

Additional Document Info

start page

  • 7043

end page

  • 7067

volume

  • 128

issue

  • 29