LAMMPS MD Simulator
SkillDev toolsLAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
Account requirements not reviewed. Check the skill instructions before use; ahel provides instructions and does not run this skill.
Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
Then ask your AI: use the LAMMPS MD Simulator skill
What this skill tells your AI
The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md and read by ahel’s review.
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
Signals
- GitHub stars
- 2k
- Forks
- 112
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
lammps-md-simulator- Source
- github.com/a5c-ai/babysitter