Run reactive molecular dynamics simulations in LAMMPS with the ReaxFF potential, including preparing input scripts (pair_style reaxff + fix qeq/reaxff), mapping LAMMPS atom types to elements via pair_coeff, choosing ensembles (NVE/NVT/NPT), and adding common ReaxFF diagnostics such as species analysis. Use when the user wants LAMMPS+ReaxFF workflows or needs a working, annotated input.lammps template.
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-reaxffInstalls into the current project.
Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff"` 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.