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
آخر تحديث 3/24/2026
النجوم
32
التفرعات
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.
التثبيت
$ install --globalskills.sh
الاستخدام
بعد التثبيت، يمكنك استخدام هذه المهارة بتشغيل الأمر التالي في الطرفية:
skills use md