MM/PBSA method for GROMACS.

This project is maintained by RashmiKumari


The development of g_mmpbsa package is initiated under Open Source Drug Discovery Consortium (OSDD), which is a collaborative platform to design and discover new drugs for neglected tropical diseases such as Malaria, Tuberculosis, Leshmaniasis etc.

g_mmpbsa is developed using two widely used open source software i.e. GROMACS and APBS and it has similar user interface like other GROMACS tools.

The tool calculates components of binding energy using MM-PBSA method except the entropic term and energetic contribution of each residue to the binding using energy decomposition scheme.

The output from the tool is used further as input in python scripts which is provided in this package, to get the final binding energy and energetic contribution of each residue.

Kindly post problems and queries in g_mmpbsa forum, we will try our best to provide the solution.

Please always cite following two publications:

Features v1.6

Other Citations: