LAMMPS MD Simulator
SkillDev toolsLAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
Use LAMMPS MD Simulator in Claude, ChatGPT or Ahel Desktop
Free. Sign in, add LAMMPS MD Simulator and connect your AI. About a minute.
Also: Claude Code · Cursor · Codex
Then ask your AI: use the LAMMPS MD Simulator skill
Details
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.
No other account needed.
Add Ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
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
- 113
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
lammps-md-simulator- Source
- github.com/a5c-ai/babysitter