LAMMPS MD Executor

SkillDev tools

LAMMPS molecular dynamics skill for nanoscale system simulation with force field management

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 Executor skill

What this skill tells your AI

The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/nanotechnology/skills/lammps-md-executor/SKILL.md and read by ahel’s review.

Purpose

The LAMMPS MD Executor skill provides molecular dynamics simulation capabilities for nanoscale systems, enabling investigation of structural, mechanical, and thermal properties through classical simulations.

Capabilities

Force field selection and parameterization
System equilibration protocols
NVT/NPT ensemble simulations
Trajectory analysis
Thermal conductivity calculation
Mechanical property simulation

Usage Guidelines

MD Simulation Workflow

System Setup
- Build initial configuration
- Assign force field
- Minimize energy
Equilibration
- NVT temperature equilibration
- NPT for density
- Monitor equilibration metrics
Production
- Run appropriate ensemble
- Calculate properties on-the-fly
- Save trajectories

Process Integration

Molecular Dynamics Simulation Workflow
Multiscale Modeling Integration

Input Schema

{
  "structure_file": "string",
  "force_field": "string (ReaxFF|MEAM|Tersoff|LJ)",
  "ensemble": "nvt|npt|nve",
  "temperature": "number (K)",
  "pressure": "number (atm, for npt)",
  "timestep": "number (fs)",
  "total_time": "number (ns)"
}

Output Schema

{
  "thermodynamic_properties": {
    "temperature": "number (K)",
    "pressure": "number (atm)",
    "total_energy": "number (eV)",
    "volume": "number (Angstrom^3)"
  },
  "structural_properties": {
    "rdf_file": "string",
    "msd_file": "string"
  },
  "trajectory_file": "string",
  "equilibrated": "boolean"
}

Signals

GitHub stars: 2k
Forks: 112
Last commit: Sep 2026

Advanced

Item type: skill
Key: lammps-md-executor
Source: github.com/a5c-ai/babysitter

github.com/a5c-ai/babysitter