Free SKILL.md scraped from GitHub. Clone the repo or copy the file directly into your Claude Code skills directory.
npx versuz@latest install a5c-ai-babysitter-library-specializations-domains-science-physics-skills-lammps-mdgit clone https://github.com/a5c-ai/babysitter.gitcp babysitter/SKILL.MD ~/.claude/skills/a5c-ai-babysitter-library-specializations-domains-science-physics-skills-lammps-md/SKILL.md--- name: lammps-md-simulator description: LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations allowed-tools: - Bash - Read - Write - Edit - Glob - Grep metadata: specialization: physics domain: science category: numerical-simulation phase: 6 --- # LAMMPS MD Simulator ## Purpose Provides expert guidance on LAMMPS molecular dynamics simulations, including input script generation, force field selection, and parallel execution optimization. ## Capabilities - Input script generation and validation - Force field selection (EAM, Tersoff, ReaxFF) - Boundary condition and ensemble configuration - Thermodynamic property extraction - Trajectory file analysis - Parallel run optimization (MPI/GPU) ## Usage Guidelines 1. **Input Script Generation**: Create LAMMPS input files with proper syntax and structure 2. **Force Field Selection**: Choose appropriate interatomic potentials for the system 3. **Ensemble Configuration**: Set up NVT, NPT, or NVE ensembles correctly 4. **Output Analysis**: Process dump files and thermodynamic output 5. **Performance Optimization**: Configure parallel execution for HPC environments ## Tools/Libraries - LAMMPS - OVITO - MDAnalysis