---
name: lammps-md-simulator-1b8f10c96e34
description: LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computations
allowed-tools:
  - Bash
  - Read
  - Write
  - Edit
  - Glob
  - Grep
metadata:
  specialization: physics
  domain: science
  category: numerical-simulation
  phase: 6
graph:
  domains: [domain:physics]
  skillAreas: [skill-area:physics-simulation, skill-area:mathematical-reasoning, skill-area:statistical-analysis]
  workflows: [workflow:experiment-design, workflow:peer-review-cycle]
  roles: [role:computational-scientist, role:research-engineer]
---

# LAMMPS MD Simulator

## 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

1. **Input Script Generation**: Create LAMMPS input files with proper syntax and structure
2. **Force Field Selection**: Choose appropriate interatomic potentials for the system
3. **Ensemble Configuration**: Set up NVT, NPT, or NVE ensembles correctly
4. **Output Analysis**: Process dump files and thermodynamic output
5. **Performance Optimization**: Configure parallel execution for HPC environments

## Tools/Libraries

- LAMMPS
- OVITO
- MDAnalysis


---
Source attribution: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md
License: MIT
License information: https://opensource.org/license/mit
Original upstream instructions; downloaded from Mega AI Hub.

## Upstream license notice

# MIT License

Copyright (c) 2025 A5C AI

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



# Mega AI Hub resource metadata

Creator / publisher: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/lammps-md-simulator/SKILL.md
Attribution basis: Source repository record

Fields of work: Data & Analytics, Development & Engineering, Education & Research
Roles: Data Scientist, ML / AI Engineer, Researcher
Specialties: API
Tools: Lammps, Mdanalysis, Ovito
Country applicability: Country not specified
Classification basis: Source catalog labels
Instruction SHA-256: 9717d8a9fdef073b4cbcbd00395e8b4bcf2ba10a83edf8a62b2fe8cc9b9109b9