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lammps-md-simulator

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

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How to use this skill

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md

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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