MDAnalysis (Claude Skill)

Analyze MD trajectories from GROMACS, AMBER, NAMD, CHARMM, LAMMPS.


Type	Claude Skill
Supplier	jaechang-hits (community OSS, CC BY 4.0)
Availability	GA — part of the BixBench-evaluated SciAgent-Skills collection
Pricing	Free / OSS (GPL-2.0)
Capabilities	Read/Write — Claude runs the skill’s Python locally (Bash), not as an MCP tool

How to install

SciAgent-Skills is not an npm package — skills are plain markdown read directly by the agent (no npx/npm).

Claude Code — clone and load as a plugin:
```
git clone https://github.com/jaechang-hits/SciAgent-Skills
```
Then inside Claude Code run /plugin install sciagent-skills (verify it appears under /plugin → Installed). Clone into your project directory so Claude Code picks the skills up via CLAUDE.md.
Manual / other agents — point the agent at the skill file directly:
```
cp -r SciAgent-Skills/skills/structural-biology-drug-discovery/mdanalysis-trajectory ~/.claude/skills/
```
The skill declares its own Python dependencies in its SKILL.md; install them when prompted on first use.

What it does

Analyze MD trajectories from GROMACS, AMBER, NAMD, CHARMM, LAMMPS. Reads topology/trajectory into Universe objects; supports RMSD, RMSF, radius of gyration, contact maps, H-bonds, PCA, and custom distance/angle calculations. Use for post-simulation structural analysis; use OpenMM/GROMACS for running simulations.

Primary use cases: post-simulation structural analysis; use OpenMM/GROMACS for running simulations.

Notes

Distributed as a SKILL.md (plus code examples) in the SciAgent-Skills collection — Claude executes it locally via Bash/Python rather than as an MCP server. Upstream license: GPL-2.0. The skill directory upstream is skills/structural-biology-drug-discovery/mdanalysis-trajectory.

Sources

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