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.
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill mdInstalls into the current project.
Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/md"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" that are relevant to the current task. Run `npx skills add "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills"` and select the relevant skills, then follow their instructions.