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Babysitter lammps-md-simulator

LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations

install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/physics/skills/lammps-md-simulator" ~/.claude/skills/a5c-ai-babysitter-lammps-md-simulator && rm -rf "$T"
manifest: library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md
tags
#molecular-dynamics#lammps#parallel-computing#force-fields#simulation#physics
source content

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