MDDB Workflow

Contents:

• Introduction
  • Installation
  • Installation in HPC
  • Usage
  • Development
  • License
• Usage
  • Folder structure
  • Processing input files
  • Running the analyses
  • Tests and other checking processes
• Input File
  • Project metadata
  • References
  • Simulation metadata
  • Analysis parameters
  • Representation parameters
  • Others
  • Collections
  • Input files
• Workflow Tasks
  • Project Tasks
  • MD Tasks
  • Task Groups
• Python Examples
  • Project class
  • Structure class
  • Standard Topology
• Dataset
  • Creating a new Dataset
  • Running the workflow
  • Tips
  • Dataset limitations
• API reference
  • Project
  • MD
  • Structure
  • Chain
  • Residue
  • Atom
• Changelog
  • [0.1.10] - 2026-04-28
  • [0.1.9] - 2026-04-27
  • [0.1.8] - 2025-12-03
  • [0.1.7] - 2025-11-28
  • [0.1.6] - 2025-10-29
  • [0.1.5] - 2025-10-23
  • [0.1.4] - 2025-08-11
  • [0.1.3] - 2025-08-11
  • [0.1.2] - 2025-08-11
  • [0.1.1] - 2025-08-11
  • [0.1.0] - 2025-07-23
  • [0.0.2] - 2025-07-21
  • [0.0.1] - 2025-04-14
• Developing MDDB Workflow
  • Installation
  • Develop on a branch
  • Testing
  • Making a release
  • Build wheel
  • Build docs
  • Build conda
• Coverage Report

Indices and tables

• Index

• Module Index

• Search Page