open force field

An open and collaborative approach to better force fields

News
Science Updates

Science Updates

We can have nice things

Posted on 19 Jan 2022 by Josh Mitchell

OpenFF’s documentation ecosystem.


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


Searching chemical space

Posted on 26 Jul 2021 by Trevor Gokey

Find new parameters by programmatic manipulation of SMARTS


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


Version 1.1.0 "Parsley" Update

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


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