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
업데이트됨 3/24/2026
스타
32
포크
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.
설치
$ install --globalskills.sh
사용법
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use md