openmm-forcefield-assignment-starter

openmm-forcefield-assignment-starter is a skill for Claude Code, Codex from ma-compbio-lab/SkillFoundry. It costs 0 tokens per session (267 once invoked), scanned A, original, Apache-2.0.

A small OpenMM workflow that applies the TIP3P water force field to a sample PDB file. OpenMM is a molecular-simulation toolkit, a PDB file describes molecular structure, and a force field supplies the physical rules for simulation.

In plain words
What is it for?
Use it to report particles, residues, constraints, and force types for a two-water example before running larger simulations.
Why use it?
It provides a deterministic check that a tiny water topology can be loaded and assigned a force field correctly.

Skill for Claude CodeCodex

Written for no agent in particular: nothing here depends on one.

Needs its repository: it runs a file that does not travel with it, so clone the repository first. The line is ./slurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/openmm-forcefield-assignment-starter/scripts/run_openmm_forcefield_as.

Good fit Use it to report particles, residues, constraints, and force types for a two-water example before running larger simulations.

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Install

Getting it into your agent

It runs from inside its repository, so the clone comes first — what it calls does not travel with the file alone.

Clone the repo
git clone --depth 1 https://github.com/ma-compbio-lab/SkillFoundry
agentmods
npx agentmods add skills/ma-compbio-lab/skillfoundry/openmm-forcefield-assignment-starter

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for openmm-forcefield-assignment-starter

README.md
[![agentmods](https://agentmods.dev/badge/skills/ma-compbio-lab/skillfoundry/openmm-forcefield-assignment-starter.svg)](https://agentmods.dev/skills/ma-compbio-lab/skillfoundry/openmm-forcefield-assignment-starter)
Your own site
<a href="https://agentmods.dev/skills/ma-compbio-lab/skillfoundry/openmm-forcefield-assignment-starter"><img src="https://agentmods.dev/badge/skills/ma-compbio-lab/skillfoundry/openmm-forcefield-assignment-starter.svg" alt="Measured on agentmods" height="20"></a>
Per session 0 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 267 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00000 $0.00267
Opus 5 $0.00000 $0.00133
Sonnet 5 $0.00000 $0.00053
Haiku 4.5 $0.00000 $0.00027

Measured 7d ago against content hash f9b1a0520f9d, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-07, from the pricing page.

Security

Grade A, and why

openmm-forcefield-assignment-starter scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 7d ago.

The scan reads SKILL.md. This mod also ships 2 executable files (scripts/run_openmm_forcefield_assignment.py, tests/test_run_openmm_forcefield_assignment.py), listed below but not scanned — reading those needs a real analyzer, not pattern matching.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

skills/computational-chemistry-and-molecular-simulation/openmm-forcefield-assignment-starter/SKILL.md · 28 lines

What it actually says

OpenMM Force-Field Assignment Starter

Use this skill to assign a simple water force field to a tiny PDB topology with OpenMM and summarize the resulting system.

What it does

  • Loads a small example PDB topology.
  • Applies OpenMM tip3p.xml with deterministic createSystem settings.
  • Reports particle, residue, constraint, and force-class counts in JSON.

When to use it

  • You need a verified local starter for force-field assignment.
  • You want a small, deterministic system-construction check before longer OpenMM workflows.

Example

./slurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/openmm-forcefield-assignment-starter/scripts/run_openmm_forcefield_assignment.py \
  --input skills/computational-chemistry-and-molecular-simulation/openmm-forcefield-assignment-starter/examples/two_waters.pdb \
  --out scratch/openmm-forcefield/summary.json

Verification

  • Skill-local tests: python3 -m unittest discover -s skills/computational-chemistry-and-molecular-simulation/openmm-forcefield-assignment-starter/tests -p 'test_*.py'
  • Repository smoke target: make smoke-openmm-forcefield
Files

What ships with it

6 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 7d ago First seen · 28 lines · 0 tokens per session scan A f9b1a0520f9d

Subscribe to this mod's changes

openmm-forcefield-assignment-starter is a skill published in the GitHub repository ma-compbio-lab/SkillFoundry (38 stars, last pushed 4mo ago), licensed Apache-2.0. It costs nothing until one of its globs matches a file; then it loads 267 tokens. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

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