science
How to train your force field 2: Bespoke fitPosted on 20 Oct 2021
by Joshua Horton
Generating bespoke torsion parameters on the fly.
Surrogate-enabled Bayesian sampling of force field parametersPosted on 3 Sep 2021
by Owen Madin
Building and sampling surrogate models of physical properties in the OpenFF workflow
Searching chemical spacePosted on 26 Jul 2021
by Trevor Gokey
Find new parameters by programmatic manipulation of SMARTS
How to train your force fieldPosted on 1 Jul 2021
by Simon Boothroyd, updated 11 July 2023 by Brent Westbrook and Alexandra McIsaac
Building a force field from entirely within a Jupyter notebook
Infrastructure Lessons-learnedPosted on 19 May 2021
by Jeff Wagner
Nearly three years of organizational practices on the OpenFF infrastructure team
Version 1.1.0 "Parsley" UpdatePosted 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
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