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conda-forge.org : moldyn-clustering
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.
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Source
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purl: pkg:conda/moldyn-clustering
Keywords: biophysics, clustering, cpp, cuda, molecular-dynamics
License: BSD-2-Clause
Latest release: over 3 years ago
First release: over 4 years ago
Stars: 14 on GitHub
Forks: 5 on GitHub
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Last synced: 7 days ago