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lammps-md-executor

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

library/specializations/domains/science/nanotechnology/skills/lammps-md-executor/SKILL.md

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# 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