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gromacs

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Full command guide for GROMACS MD workflows.

Education & Research#workflow#commands#topology#md#molecular-dynamics#trajectory-analysis#gromacs
AuthorCharlesHahn
Version1.0.0
Installs0

System Documentation

What problem does it solve?

This skill provides a comprehensive command reference and workflow guidance for GROMACS simulations, helping users quickly access commands and best practices for setup, execution, and analysis.

Core Features & Use Cases

  • Command reference: Quick access to GROMACS commands and their parameters across topology, simulation, analysis, trajectory processing, and visualization.
  • Workflow guidance: Step-by-step workflows from system setup to production MD and post-processing analyses (RMSD, RMSF, PCA, FEL).
  • Use Case: A researcher setting up a protein MD simulation can follow the documented commands and workflows to complete topology generation, energy analysis, and result visualization.

Quick Start

Use the gromacs skill to look up a command like gmx rms -h or to follow a complete workflow from pdb2gmx to mdrun.

Dependency Matrix

Required Modules

None required

Components

references

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: gromacs
Download link: https://github.com/CharlesHahn/DuIvySkills/archive/main.zip#gromacs

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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