OpenAgentSkill Registry Manifest
Skill: packmol-generate-mixture
Slug: jinzhezenggroup-packmol-generate-mixture
Category: research
Description: 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.

Agent fit:
- Decision: 67/100 Prototype first
- Primary fit: Research agents
- Role: Fallback candidate

Supply profile:
- Track: Research and knowledge work
- Scenario: Research agents
- Applicable agents: Claude Code, CLI, Codex, Cursor
- Maintenance: 1d since push
- Risk: Needs review

Trust:
- Trust score: 77/100 Strong shortlist
- Audit: 80/100 Needs review

Attribution:
- Status: Registry indexed
- Source: github fast track
- Creator: jinzhezenggroup
- Claim URL: https://www.openagentskill.com/skills/jinzhezenggroup-packmol-generate-mixture#claim-this-skill

Install:
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill packmol-generate-mixture

URLs:
- Web: https://www.openagentskill.com/skills/jinzhezenggroup-packmol-generate-mixture
- API: https://www.openagentskill.com/api/agent/skills/jinzhezenggroup-packmol-generate-mixture
- Install API: https://www.openagentskill.com/api/skills/jinzhezenggroup-packmol-generate-mixture/install
- Repository: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/master/data-processing/packmol-generate-mixture