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Due by December 8, 2025
Closed Dec 12, 2025

Establishes the foundational release of dreid-forge, delivering a high-performance orchestration engine for automated DREIDING force field parameterization across both biological and chemical domains. This version introduces a unified, type-safe system representation that seamlessly bridges diverse molecular inputs with rigorous physics-based simulation parameters. The core pipeline integrates a context-aware topology perception module for precise hybridization and resonance assignment, coupled with a self-consistent Charge Equilibration (QEq) solver for dynamic electrostatic modeling. Furthermore, the release features an adaptive parameterization engine that synthesizes explicit valence terms and torsional barriers directly from first-principles hybridization rules, enabling the rapid generation of production-ready LAMMPS inputs for proteins, nucleic acids, and arbitrary small molecules.

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