open force field

An open and collaborative approach to better force fields

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Science Updates

Science Updates

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


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


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

Posted on 3 Mar 2020 by Hyesu Jang

Details of Version 1.1.0 “Parsley”


Property Calculator Meeting Summary (October 17, 2019)

Posted on 17 Oct 2019 by Jeff Wagner and Owen Madin

Summary from Property Calculator subgroup meeting on October 17, 2019


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


Property Estimator Meeting Summary (Aug 08, 2019)

Posted on 8 Aug 2019 by Karmen Condic-Jurkic

Summary from PropertyEstimator subgroup meeting on August 8, 2019


Torsion Meeting Summary (August 6, 2019)

Posted on 6 Aug 2019 by Jeffrey Wagner and Karmen Condic-Jurkic

Summary from torsion subgroup meeting on August 6, 2019


Property Estimator Meeting Summary (Jul 25, 2019)

Posted on 26 Jul 2019 by Karmen Condic-Jurkic, Owen Madin and Jeff Wagner

Summary from PropertyEstimator subgroup meeting on July 25, 2019


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