GromacsWrapper package

The gromacs package makes Gromacs tools available via thin python wrappers. In addition, it provides little building blocks to solve commonly encountered tasks.

Contents:

• gromacs – GromacsWrapper Package Overview
  • Modules
  • Examples
  • Warnings and Exceptions
  • Logging
  • Version
• Gromacs core modules
  • gromacs.core – Core functionality
  • gromacs.config – Configuration for GromacsWrapper
  • gromacs.environment – Run time modification of behaviour
  • gromacs.formats – Accessing various files
  • gromacs.utilities – Helper functions and classes
  • gromacs.tools – Gromacs commands classes
• Gromacs building blocks
  • gromacs.cbook – Gromacs Cook Book
  • gromacs.setup – Setting up a Gromacs MD run
  • gromacs.qsub – utilities for batch submission systems
  • Managing jobs remotely
  • gromacs.run – Running simulations