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lammps-md-simulator

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

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)