Personal tools
You are here: Home

Welcome to PyMOMO

 

PyMOMO Logo

What is PyMOMO ?

PyMOMO is a version of the MOMO force field for the "Molecular Modelling Toolkit" by Konrad Hinsen (see http://sourcesup.cru.fr/projects/mmtk/). PyMOMO is a library for the Python programming language. I created the software for my doctoral thesis, which deals with automatic force field parameterization.

The MOMO force field descends from the PIMM 85 force field and served as a development platform in our research group. Before PyMOMO we used a FORTRAN implementation of the force field with a custom command language and a simple GUI created with INTERACTER (a library for graphical user interfaces sold by ISS) as MS-DOS application. During the work on my diploma thesis I ported this program for Linux and used one of the last releases of INTERACTER which is no longer supported. This version of MOMO ist still available, but no longer updated and supported.

Python with all the libraries for molecular modelling, graphics, mathematics and parallelization made it possible to overcome the problems with the maintenance of the FORTRAN implementation, so that I was able to focus on the implementation of the forcefield and the actual challenge of my doctoral thesis.

Python, in combination with the appropriate libraries (in particular MMTK), is a good replacement for a custom command language. Calls of versatile and powerful library functions are almost equivalent to custom commands and you get the flexibility of a real programming language on top. Problems can be solved with very simple or, if necessary, sophisticated Python programs. Python is easy to learn and for not too complicated examples even student apprentices with no prior programming experience were able to solve small problems after a couple of days.

Document Actions