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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.
Due by January 6, 2026•0/1 issues closed