Packmol Generate Mixture
jinzhezenggroup/computational-chemistry-agent-skillsA 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.
At a glance
This skill is for Coding and helps you generate packed molecular configurations, create initial simulation geometries, and pack molecules into simulation box.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/data-processing/packmol-generate-mixture ~/.claude/skills/packmol-generate-mixture
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Packmolmolecular-dynamicscomputational-chemistryXyz FormatMolecular SimulationDensity Based Packing
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