Openmm langevin dynamics starter

OpenMM Langevin Dynamics Starter

Use this skill to run a deterministic toy Langevin dynamics simulation in OpenMM and inspect a compact trajectory summary.

What This Skill Does

• builds a two-particle harmonic system
• runs short Langevin dynamics on the OpenMM Reference platform
• records bond-length and potential-energy snapshots over time

When To Use It

• when you need a runnable starter for molecular-dynamics-setup
• when you want a local OpenMM smoke path before scaling to larger systems
• when you need deterministic MD-like outputs in repository tests

Run

./slurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/openmm-langevin-dynamics-starter/scripts/run_openmm_langevin_dynamics.py --out scratch/openmm/langevin_dynamics_summary.json

Notes

• This is a tiny synthetic system, not a physically meaningful production simulation.
• The Reference platform plus a fixed velocity seed keeps the summary reproducible.