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partial-charges

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caltechmsc / dreid-forge

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A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.

rust chemistry biology molecule molecular-dynamics dna biochemistry rna chemoinformatics nucleic-acids forcefield partial-charges forcefield-parameterization protien dreiding
  • Updated Dec 8, 2025
  • Rust

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