home/categories/scientific-computing/jinzhezenggroup-computational-chemistry-agent-skills-atomistic-workflows-ase-ase-workflows-md-skill-md
scientific-computingresearch
md
Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.
maintainer
jinzhezenggroup
更新日 3/24/2026
スター
32
フォーク
10
quick start
Installation and usage
Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.
インストール
$ install --globalskills.sh
使い方
インストール後、ターミナルで以下のコマンドを実行してこのスキルを使用できます：
skills use md