moldyn-nagel

Pinned Repositories

TWO-NN
Intrinsic dimension estimation tools
Language:C++00
MoSAIC
Correlation-based feature selection of Molecular Dynamics simulations
Language:Python232
Clustering
Robust and stable clustering of molecular dynamics simulation trajectories.
Language:C++166
MSMPathfinder
Finding pathways from an Markov State Model
Language:C++93
msmhelper
Helper function for Markov State Models
Language:Python83
HP35
Selecting Features for Markov Modeling: A Case Study on HP35
Language:HiveQL71
HP35-DESRES
DESRES trajectory of wild type HP-35 at 360K
50
Data-Driven-Langevin
Program to run the data driven Langevin equation as described in Schaudinnus et al., Phys. Rev. Lett. 115, 050602 (2015) or Rzepiela et al. J. Chem. Phys. 141, 241102 (2014). The basic publication is Hegger and Stock, J. Chem. Phys. 130, 034106 (2009) .
Language:C21
HP35-Benchmark
Benchmarking dimensionality reduction methods and clustering on HP35-DESRES
Language:Shell10
ramacolor
The ramacolor script produce plots as proposed in Sittel et al., J. Chem. Theory Comput 12, 2426 (2016)
Language:Python12