Welcome to RotationalDiffusion’s documentation!

Release:

0.8.0

RotationalDiffusion is a Python package for analyzing rotational diffusion from molecular dynamics simulations. It provides tools to extract diffusion tensors and principal axes from the orientations of rigid bodies.

Contents:

• Tutorial
  • Introduction
  • Setup
  • Calculating Orientations
  • Computing the covariance matrix / rotational correlation functions.
  • Visualizing Correlations
  • Time-Dependent Diffusion Coefficients and principal axes
  • Fitting a diffusion model
  • Estimating uncertainties
• User Guide
  • Computing Orientations
• API Documentation
  • Orientations
  • Correlations
  • Time-dependent Analysis
  • Fitting
  • Uncertainty Estimation
  • Models
  • Utils
  • Quaternions

Indices and tables

• Index

• Module Index

• Search Page