home/categories/health-fitness/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-siesta-md-skill-md
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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
更新於 3/24/2026
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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.
安裝
$ install --globalskills.sh
使用
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use md