First Stable version

Version 1.0 is the first stable version, it support:

• Supported Gromacs versions:

  • 2019*
  • 2018*
  • 2017
  • 2016
  • 5.1
  • 5.0

• Supported Python versions:

  • 3.7*
  • 3.6*
  • 3.5*

• Supported OS:

  • osx*
  • linux*

Gromacs python wrapper

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
One of the main objective of the gromacs_py wrapper is to automatize routine operations for MD simulation of multiple systems.