Use this skill to run a deterministic OpenMM energy minimization on a tiny toy system. Do not use it for production molecular dynamics or force-field validation.
Provide a minimal, runnable OpenMM starter that creates a small bonded system, minimizes its energy, and reports before/after energies and coordinates.
slurm/envs/chem-tools with OpenMM availableslurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/openmm-system-minimization/scripts/run_openmm_minimization.py.initial_potential_energy_kj_mol and final_potential_energy_kj_mol.slurm/envs/chem-tools/bin/python.rdkit-molecular-descriptors