Good Research Practice in MD Simulations - TUC/SWZ

Introduction
Infrastructures
- Software features
  Atomsk
  LAMMPS
  Install
  Running LAMMPS
  Automatizing complex workflows
  Resources
  OVITO
- Hardware options
  Personal PCs/Laptop
  Computing cluster at TU Clausthal
  HLRN
  Scientific Computing - Leibniz Universität IT Services
Workflows
- Documentation
  Logbook
Data Management Plan
- Phase 1: Internal
  Raw data storage
- Phase 2: Open Access
Best practices
Resources

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Automatizing complex workflows

Mupif

SimPhoNy

AiiDA

Salome

Snakemake

PyIron

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