Improvements coming in the Sage 2.2.0 force field

Posted on 26 Mar 2024 by Alexandra McIsaac

We are excited to share the release of our first release candidate of our newest force field, Sage 2.2.0!

Self-consistently simulating small molecules, proteins and RNAs with the "espaloma-0.3" force field

Posted on 12 Feb 2024 by Yuanqing Wang

I want to get out of building and improving force fields

Posted on 31 Oct 2023 by David Mobley

It might seem odd for me to say this, because I’m one of the principal investigators helping to lead the Open Force Field Initiative. However, I think many of us involved in the project actually feel the same way.

Open Science

Posted on 19 Dec 2022 by Diego Nolasco

By working together, we can make this happen

Training force field parameters to Host-Guest binding

Posted on 31 Aug 2022 by Jeffry Setiadi

Tuning GBSA parameters to host-guest binding data using Open Force Field

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

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