home/categories/scientific-computing/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-cp2k-md-skill-md
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md
Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
maintainer
jinzhezenggroup
Updated 3/24/2026
Stars
32
Forks
10
quick start
Installation and usage
Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use md