ClusteringThe clustering package is a highly optimized C++(11) program suite with support for:
- geometric, density-based clustering
- dynamic clustering via MPP
- variable dynamic coring for energy-barrier estimation
- structure filtering based on state-space description (plain text + .xtc)
RamacolorThe 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 PackageWe 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.