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
Atualizado 3/24/2026
Estrelas
32
Forks
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.
Instalação
$ install --globalskills.sh
Uso
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use md