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Lammps md simulator

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/lammps-md-simulator

LAMMPS molecular dynamics simulation skill for atomistic simulations, force field setup, and large-scale parallel computationsFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill lammps-md-simulator

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

1.5 KB, 202 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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