Closed Jan 11, 2026
Due by January 6, 2026
•Closed Elevates dreid-forge from a general-purpose parameterizer into a specialized engine for bio-organic hybrid systems. This release fundamentally redesigns the electrostatic treatment, enabling distinct charge strategies for biological macromolecules, small molecule ligands, and ions within a single system. It integrates the ffcharge library to access standard AMBER and CHARMM charge sets and leverages cheq v0.5’s new external field capabilities to compute polarized ligand charges in response to a protein environment.
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