Biomolecular Dynamics @ Uni Freiburg

Software

Clustering

The clustering package is a highly optimized C++(11) program suite with support for: The latest version and installation instructions can be found on the project site. Additionally, there is a step-by-step technical explanation of a full clustering workflow, based on a sample data set.

Ramacolor

The ramacolor script (written in python3) to produce ramacolor plots as proposed in Sittel et al., 2016 can be downloaded directly from here. Alternatively, it is available as part of the clustering package above.

Data-Driven Langevin Package

We have developed a systematic computational approach to describe the conformational dynamics of biomolecules in reduced dimensionality using data-driven Langevin equation modeling.
For details see Hegger et al., 2009 and Schaudinnus et al., 2013.
The software can downloaded from http://www.theochem.uni-frankfurt.de/~hegger/langevin.tar.gz.

Most Probable Path (MPP) Package

The package MPP.tar.gz includes a Python2 implementation of the MPP algorithm as developed by Jain et al., 2014.