During my master's degree in Bioinformatics I develped a tool for automatic calculation of grid based molecular interaction potentials called MIPGen (https://sourceforge.net/projects/mipgen/). It was in the bottom of my mind until now that I'm trying to wrap up all the work done before and during my thesis. I visited the site and notice there are people still interested in the code (some download last month :P) so I cleaned the site a bit and decided to publizice using this blog aswell.

So... MIPGen is a python based software that interfaces with antechamber and tleap from AmberTools (which is open source aswell) that allows automatic generation of molecular interaction potentials for different probes (like hydrophobic probe, h-bon donor, acceptor, electrostatics...). The power of the tool is that it automatically detects the atom types for a given protein pdb file and calculates the grids without further user intervention. Moreover, small molecules are also allowed and are automatically parameterized using GAFF forcefield (or at least they should). The probes can be user-customizable aswell as the atomtyping.

The module is open source so any developer can integrate it in his/her own code just stating my ownership and license when distributing the final code.

Please take a look at the repository site for more details!

Hope this helps anyone ;)