From the author
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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-reaxff -a claude-code
Installs to .claude/skills/lammps-reaxff/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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Why 82
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