open force field

An open and collaborative approach to better force fields

force field

Searching chemical space (July 26, 2021)

Posted on 26 Jul 2021 by Trevor Gokey

Find new parameters by programmatic manipulation of SMARTS

Do you want to train a force field? (July 01, 2021)

Posted on 1 Jul 2021 by Simon Boothroyd

Building a force field from entirely within a Jupyter notebook

Infrastructure Lessons-learned (May 19, 2021)

Posted on 19 May 2021 by Jeff Wagner

Nearly three years of organizational practices on the OpenFF infrastructure team

Announcing two new releases!

Posted on 27 Oct 2020 by David Mobley, Karmen Condic-Jurkic

Open Force Field Initiative releases the latest Parsley update (OpenFF-1.3.0) and OpenFF Toolkit version 0.8.0.

Version 1.1.0 "Parsley" Update (March 03, 2020)

Posted on 3 Mar 2020 by Hyesu Jang

Details of Version 1.1.0 “Parsley”

Webinar by Andreas Krämer: Automated Optimization Approaches for the CHARMM Lipid Force Field (Dec 17, 2019)

Posted on 2 Dec 2019 by Karmen Condic-Jurkic

Andreas Krämer will talk about automated optimization of the CHARMM36 lipid force field on Dec 17 at 2 pm (ET).

Webinar by Falk Hoffmann: Using NMR relaxation data to improve the dynamics of methyl groups in AMBER and CHARMM force fields (Sep 20, 2019)

Posted on 5 Sep 2019 by Karmen Condic-Jurkic

Falk Hoffmann will give a webinar on Sep 20 at 11 am (EDT) about his recent study on methyl group dynamics in amino acid side-chains using MD simulations and NMR relaxation rates

Webinar by Chuan Tian: ff19SB - Amino acid specific protein backbone parameters trained against quantum mechanics energies in solution (Sep 12, 2019)

Posted on 3 Sep 2019 by Karmen Condic-Jurkic

Chuan Tian presents his work on the latest version of Amber force field (ff19SB) at 1 pm (ET) on Sep 12

Release-1 update (Aug 15, 2019)

Posted on 20 Aug 2019 by Karmen Condic-Jurkic

Details of the first force field optimization sprint and meeting notes from #release-1 call on Aug 15, 2019

Release-1 update (Jul 16, 2019)

Posted on 16 Jul 2019 by Karmen Condic-Jurkic

Details of the first force field optimization sprint