ReddRadar
Agent skill
lammps-md-simulator
LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
Install this agent skill to your Project
npx add-skill https://github.com/a5c-ai/babysitter/tree/main/library/specializations/domains/science/physics/skills/lammps-md-simulator
Metadata
Additional technical details for this skill
- phase
- 6
- domain
- science
- category
- numerical-simulation
- specialization
- physics
SKILL.md
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
Tools/Libraries
- LAMMPS
- OVITO
- MDAnalysis
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