lammps-md-simulator

# 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