open force field

An open and collaborative approach to better force fields

infrastructure

Interchange project update

Posted on 10 Nov 2021 by Matt Thompson

Interchange: Enabling the broader use of OpenFF force fields


How to train your force field 2: Bespoke fit

Posted on 20 Oct 2021 by Joshua Horton

Generating bespoke torsion parameters on the fly.


Surrogate-enabled Bayesian sampling of force field parameters

Posted on 3 Sep 2021 by Owen Madin

Building and sampling surrogate models of physical properties in the OpenFF workflow


How to train your force field

Posted on 1 Jul 2021 by Simon Boothroyd

Building a force field from entirely within a Jupyter notebook


Infrastructure Lessons-learned

Posted on 19 May 2021 by Jeff Wagner

Nearly three years of organizational practices on the OpenFF infrastructure team


Torsion Meeting Summary (May 14, 2019)

Posted on 14 May 2019 by Karmen Condic-Jurkic and Jeffrey Wagner

Summary from torsion subgroup meeting on May 14, 2019


Torsion Meeting Summary (Mar 5, 2019)

Posted on 5 Mar 2019 by Karmen Condic-Jurkic and Jeffrey Wagner

Summary from torsion subgroup meeting on March 5, 2019