Habilidade de simulação de dinâmica molecular LAMMPS para simulações atomísticas, configuração de campo de força e computações paralelas em larga escala.
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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
Input Script Generation: Create LAMMPS input files with proper syntax and structure
Force Field Selection: Choose appropriate interatomic potentials for the system
Ensemble Configuration: Set up NVT, NPT, or NVE ensembles correctly
Output Analysis: Process dump files and thermodynamic output
Performance Optimization: Configure parallel execution for HPC environments
