Science Updates

Open Source, Enterprise-level Data Pipeline

Posted on 10 Jun 2022 by Pavan Behara

Molecular dataset generation workflow

BespokeFit release

Posted on 12 May 2022 by Joshua Horton

Bespoke torsion parameters at scale

Benchmark: Collaborative assessment of molecular geometries and energies from the OpenFF

Posted on 15 Apr 2022 by Lorenzo D'Amore

Assessment of molecular geometries

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

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open force field

An open and collaborative approach to better force fields