moldyn-clustering (conda): This software package provides extensive tools for fast, robust and stable clustering of molecular dynamics trajectories. The essential functions are density-based geometric clustering for microstate generation, dynamic clustering based on the Most-Probable-Path algorithm (MPP), variable dynamic coring for boundary corrections, and dynamic noise assignment. Additionally, the package includes tools to efficiently filter original coordinates or order parameters based on a discrete state definition to identify representative structures and variables of clusters.
Keywords: biophysics|clustering|cpp|cuda|molecular-dynamics