A tool and knowledge base for running molecular dynamics (MD) simulations in LAMMPS with the DeePMD-kit plugin. It handles input script preparation, ensemble selection (NVE/NVT/NPT), and job execution via uv or offline binaries. USE WHEN you need to set up, write, explain, or execute a LAMMPS molecular dynamics simulation using a DeePMD machine learning potential (e.g., graph.pb).
How to install lammps-deepmd?
jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-deepmdInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd"` 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.
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