EasyHybrid - GTKDynamo is free/open source software which, together with pDynamo, transforms PyMOL into a powerful interface for molecular modeling. The interface has been designed to facilitate determining reaction pathways in biological systems, specially using hybrid QC/MM (or QM/MM) methods. Pymol has been chosen as a graphical interface to pDynamo because it has a python API with wide documentation available.

Some of the pDynamo capabilities that can be used with the EasyHybrid:

Pure QC simulations - ab initio and SMO.
Pure MM simulations - using AMBER, CHARMM or OPLS force fields.
Hybrid QCMM simulations.
Single point calculations.
Energy minimization.
Molecular dynamics.
Reaction coordinate scanning.
Umbrella sampling.
Reaction path calculations - using NEB.
and more...

How to cite: GTKDynamo paper

J. F. R. Bachega, L. F. S. M. Timmers, L. Assirati, L. B. Bachega, M. J. Field, T. Wymore. J. Comput. Chem. 2013, 34, 2190-2196. DOI: 10.1002/jcc.23346