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packmol-generate-mixture

80 / 100 · Low risk

Fine to try.

By jinzhezenggroup/computational-chemistry-agent-skills (GitHub) · writing · 157 stars · scanned at commit 8ab83a9

A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and executing Packmol. USE WHEN you need to randomly pack a specific number of molecules into a simulation box (defined by target density or fixed lengths) to create starting geometries for molecular dynamics or related computational chemistry workflows.

Works with any agent that supports SKILL.md skills.

What this skill can do

Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'packmol-generate-mixture' ] || [ -L ~/.agents/skills/'packmol-generate-mixture' ]; then echo 'A skill folder named packmol-generate-mixture already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/jinzhezenggroup/computational-chemistry-agent-skills' "$d" && git -C "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'data-processing/packmol-generate-mixture' && mkdir -p ~/.agents/skills && cp -R "$d"/'data-processing/packmol-generate-mixture' ~/.agents/skills/'packmol-generate-mixture' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'packmol-generate-mixture' ~/.claude/skills/'packmol-generate-mixture' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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