OrbMol-v2 optimization
GPU-accelerated geometry relaxation for metal-containing systems.
Machine-learning Hessian workflow
Automated force-field parameterization for metal-containing molecules
Upload a MOL2 structure. RapidMetalFF-AI performs OrbMol-v2 geometry optimization, finite-difference Hessian calculation, Seminario parameterization, charge assignment, AMBER validation and multi-format export.
Asynchronous GPU processing
AMBER · GROMACS · CHARMM
Results retained for 72 hours
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Scientific workflow
ML finite-difference Hessian
Central-difference Hessian derived from machine-learning forces.
Force-field construction
Seminario bonds and angles with automated topology processing.
Validation and export
AMBER minimization, RMSD analysis and portable format generation.