A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.
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.
A high-performance, no-std Rust library providing the pure mathematical primitives for the DREIDING force field. It implements stateless, scalar energy and derivative kernels for all bond, angle, torsion, and non-bonded interactions.
A lightweight Rust library for classical molecular dynamics potentials. It provides modular force field components (LJ, bonds, angles, torsions) supporting major systems like DREIDING, AMBER, and GROMOS. Built on a branchless, zero-cost architecture, it delivers high-performance physics kernels for no-std scientific computing.
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