CMD + K

moldyn-clustering

Community

Robust and stable clustering of molecular dynamics simulation trajectories

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::moldyn-clustering

Usage Tracking

1.3.1
1.3.0
1.2.2
1.2.1
4 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

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

linux-64