LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
--- name: lammps-md-simulator-1b8f10c96e34 description: LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations allowed-tools: - Bash - Read - Write - Edit - Glob - Grep metadata: specialization: physics domain: science category: numerical-simulation phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer] --- # 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--- name: lammps-md-simulator-1b8f10c96e34 description: LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations allowed-tools: - Bash - Read - Write - Edit - Glob - Grep metadata: specialization: physics domain: science category: numerical-simulation phase: 6 graph: domains: [domain:physics] skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis] workflows: [workflow:experiment-design, workflow:peer-review-cycle] roles: [role:computational-scientist, role:research-engineer] --- # 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
Imported from the listed AgentSkill.sh category. Complete supplied package files and notices are retained. Required external tools and credentials are not installed. No bundled code was executed during import. Individual agent task behavior has not been tested.