moldyn-clustering
Robust and stable clustering of molecular dynamics simulation trajectories
Robust and stable clustering of molecular dynamics simulation trajectories
To install this package, run one of the following:
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.
Summary
Robust and stable clustering of molecular dynamics simulation trajectories
Last Updated
Oct 12, 2020 at 14:55
License
BSD-2-Clause
Total Downloads
39.1K
Version Downloads
15.8K
Supported Platforms
GitHub Repository
https://github.com/moldyn/Clustering