// AutoMD-GROMACS: Automated molecular dynamics simulation workflow - 13 Skills covering system setup, equilibration, production, analysis, free energy, ligand binding, membrane proteins, umbrella sampling, PCA, and workflows. Built-in auto-repair, 84.7% token savings. Part of the AutoMD series.
[HINT] 下载包含 SKILL.md 和所有相关文件的完整技能目录
| name | automd-gromacs |
| description | AutoMD-GROMACS: Automated molecular dynamics simulation workflow - 13 Skills covering system setup, equilibration, production, analysis, free energy, ligand binding, membrane proteins, umbrella sampling, PCA, and workflows. Built-in auto-repair, 84.7% token savings. Part of the AutoMD series. |
| version | 2.1.0 |
| author | Guo Xuan |
| organization | Hong Kong University of Science and Technology (Guangzhou) |
| homepage | https://github.com/Billwanttobetop/automd-gromacs |
| metadata | {"openclaw":{"emoji":"🧬","category":"science","requires":{"bins":["gmx"]},"install":[{"id":"conda","kind":"conda","channel":"conda-forge","package":"gromacs","bins":["gmx"],"label":"Install GROMACS via conda"},{"id":"manual","kind":"manual","url":"https://manual.gromacs.org/current/install-guide/index.html","label":"Install GROMACS from source"}]}} |
Automated molecular dynamics simulation workflow for GROMACS, optimized for AI agents with built-in auto-repair and manual knowledge. Part of the AutoMD series for automated MD simulations.
read references/SKILLS_INDEX.yamlbash scripts/<skill>.sh <args>read references/troubleshoot/<skill>-errors.mdBasic (P0): setup, equilibration, production, analysis
Advanced (P1): freeenergy, umbrella, membrane, ligand
Extended (P2): pca, workflow
Utility (P3): protein, utils, run
3-layer progressive disclosure:
Get started: read references/SKILLS_INDEX.yaml