Projects in Awesome Lists by moldyn
A curated list of projects in awesome lists by moldyn .
https://github.com/moldyn/mosaic
Correlation-based feature selection of Molecular Dynamics simulations
Last synced: 06 Mar 2026
https://github.com/moldyn/clustering
Robust and stable clustering of molecular dynamics simulation trajectories.
biophysics clustering cpp cuda molecular-dynamics
Last synced: 14 Apr 2025
https://github.com/moldyn/dctmd
Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.
biasing-md-simulations biomolecular-dynamics python
Last synced: 19 Sep 2025
https://github.com/moldyn/msmhelper
Helper function for Markov State Models
Last synced: 14 Sep 2025
https://github.com/moldyn/normi
Generalized Kraskov Estimator for Normalized Mutual Information
Last synced: 21 Aug 2025
https://github.com/moldyn/msmpathfinder
Finding pathways from an Markov State Model
cpp markov-chain-monte-carlo msm path-sampling pathfinding
Last synced: 21 Aug 2025
https://github.com/moldyn/hp35-desres
DESRES trajectory of wild type HP-35 at 360K
Last synced: 19 Jan 2026
https://github.com/moldyn/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) .
Last synced: 06 Apr 2025
https://github.com/moldyn/gp-tempest
Gaussian Process Temporal Embedding for Protein Simulations and Transitions
Last synced: 11 Jul 2026
https://github.com/moldyn/ramacolor
The ramacolor script produce plots as proposed in Sittel et al., J. Chem. Theory Comput 12, 2426 (2016)
Last synced: 06 Apr 2025
https://github.com/moldyn/hp35-benchmark
Benchmarking dimensionality reduction methods and clustering on HP35-DESRES
Last synced: 06 Apr 2025