lammps-md-executor

LAMMPS MD Executor

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

1. System Setup
2. Build initial configuration
3. Assign force field
4. Minimize energy

1. Equilibration
2. NVT temperature equilibration
3. NPT for density
4. Monitor equilibration metrics

1. Production
2. Run appropriate ensemble
3. Calculate properties on-the-fly
4. 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"
}