packmol-generate-mixture
OfficialGenerate packed molecular mixtures with Packmol.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and executing Packmol.
Core Features & Use Cases
- Compute cubic box dimensions from density or a fixed box length.
- Generate Packmol input and run Packmol to produce packed XYZ configurations for multiple species.
- Provide a clear results report with input/output paths and box size.
Quick Start
Provide inputs for species files and counts, specify density or box length, and run Packmol to generate the packed XYZ and input file.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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: packmol-generate-mixture Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#packmol-generate-mixture Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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