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
更新於 3/24/2026
星標
32
分支
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.
安裝
$ install --globalskills.sh
使用
安裝後，您可以透過在終端機執行以下指令來使用此技能：
skills use md