home/categories/health-fitness/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-siesta-md-skill-md
health-fitnessbusiness
md
Prepare SIESTA 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 controls.
maintainer
jinzhezenggroup
更新日 3/24/2026
スター
32
フォーク
10
quick start
Installation and usage
Prepare SIESTA 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 controls.
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