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Open Force Field

@openforcefield.org

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Open Force Field @openforcefield.org · 06/01/2026

AshGC is used in our latest force field, Sage 2.3.0

Overview of the AshGC charge model. A molecule is first checked against a look-up table comprised of molecules with three or fewer heavy atoms. If found, the partial charges in that look-up table are returned. If not found, the molecule is converted into a featurized graph and passed through the neural network model. In the first stage, a graph convolutional neural network generates atom embeddings, which are then pooled and passed to a multi-layer perceptron (MLP) to predict an initial charge, electronegativity, and hardness value for each atom. From these, the final partial charges are computed as the analytical
minimum of the electrostatic energy.

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Open Force Field @openforcefield.org · 17/11/2025

Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.

Left to right: Mike Henry, Alyssa Travitz, Irfan Alibay, Jennifer Clark, Jeffrey Wagner, Hugo McDermott-Opeskin

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Open Force Field @openforcefield.org · 25/02/2025

We got (nearly) the whole team together in Irvine, CA last week! We spent time reviewing our progress, planning our future, and taking deep dives into technical topics.

14 people standing in a group on a patio, looking happy to be together.

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