moldyn/HP35-DESRES

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moldyn/HP35-DESRES

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DESRES trajectory of wild type HP-35 at 360K

MoSAIC

Correlation-based feature selection of Molecular Dynamics simulations

Clustering

Robust and stable clustering of molecular dynamics simulation trajectories.

dcTMD

Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.

NorMI

Generalized Kraskov Estimator for Normalized Mutual Information

MSMPathfinder

Finding pathways from an Markov State Model

HP35

Selecting Features for Markov Modeling: A Case Study on HP35

msmhelper

Helper function for Markov State Models

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) .

ramacolor

The ramacolor script produce plots as proposed in Sittel et al., J. Chem. Theory Comput 12, 2426 (2016)

HP35-Benchmark

Benchmarking dimensionality reduction methods and clustering on HP35-DESRES