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
Mis à jour 3/24/2026
Étoiles
32
Forks
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.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use md