home/categories/scientific-computing/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-cp2k-md-skill-md
scientific-computingresearch
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
Mis à jour 3/24/2026
Étoiles
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
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use md