Installation

Gromorg can be installed directly from the source code (python package) or via PyPI repository.

Requirements

• PyQchem (https://github.com/abelcarreras/PyQchem)

• Gromacs (gmxapi) (http://www.gromacs.org)

• Openbabel [Tested on v2.4.1] (python API) (http://openbabel.org)

• MDtraj (https://www.mdtraj.org)

Install

1. From source code

   python setup.py install --user
   

2. From PyPI repository

   pip install gromorg --user