Expand description
GPU-accelerated MMFF94 force field evaluation.
Computes MMFF94 non-bonded interactions (van der Waals + electrostatic) on the GPU. The O(N²) pairwise terms are the bottleneck for large molecules and parallelize naturally on GPU hardware.
The bonded terms (bond stretching, angle bending, torsion) remain on CPU as they are O(N) and memory-access-heavy.
Structs§
- Mmff94
GpuResult - Result of GPU MMFF94 evaluation.
Functions§
- compute_
mmff94_ nonbonded_ cpu - CPU fallback for MMFF94 non-bonded energy.