Science Updates

Training force field parameters to Host-Guest bindingPosted on 31 Aug 2022
by Jeffry Setiadi
Tuning GBSA parameters to host-guest binding data using Open Force Field

Open Source, Enterprise-level Data PipelinePosted on 10 Jun 2022
by Pavan Behara
Molecular dataset generation workflow

Benchmark: Collaborative assessment of molecular geometries and energies from the OpenFFPosted on 15 Apr 2022
by Lorenzo D'Amore
Assessment of molecular geometries

Interchange project updatePosted on 10 Nov 2021
by Matt Thompson
Interchange: Enabling the broader use of OpenFF force fields

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
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