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Openmm langevin dynamics starter

Skill ma-compbio-lab/SkillFoundry/skills/computational-chemistry-and-molecular-simulation/openmm-langevin-dynamics-starter

A framework for discovering, compiling, and validating reusable skills for scientific agents.

Install
npx -y skills add ma-compbio-lab/SkillFoundry --skill openmm-langevin-dynamics-starter

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.0 KB, as published. Nobody here has run it

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.

Keep looking

Skills are one crate of 328,083. Ordering is by how many stacks a row turns up in, so the top of any crate is what has actually been picked rather than what has the most stars.