A Python package for analyzing rotational diffusion from molecular dynamics simulations.
- Determine the orientation of a molecule along an MD trajectory
- Compute rotational correlation functions
- Analyze time-dependent rotational diffusion behaviour
- Fit a Brownian rotational diffusion model to the rotational correlation functions
- Estimate uncertainties of the obtained principal axes and diffusion coefficients
First, clone this repository using
git clone https://github.com/MolSimGroup/rotationaldiffusion.git
Then, cd into the cloned directory and install the package using pip
pip install .
We suggest to use the package by importing it as
import RotationalDiffusion as rd
The full documentation is available at: https://rotationaldiffusion.readthedocs.io
A comprehensive tutorial demonstrating the main functionalities of the package is included in the documentation.
This package was developed by Simon Holtbrügge. Contact: simon.holtbruegge@rub.de.
If you use this package in your research, please cite
S. Holtbrügge and L. Schäfer (in preparation)
This package extends prior work on rotational diffusion by Max Linke:
M. Linke et al. (2018), J. Phys. Chem. B, 122(21), ‚5630-5639. DOI: 10.1021/acs.jpcb.7b11988
This project is licensed under the GNU General Public License v3.0 - see the LICENSE file for details.
© Simon Holtbrügge, Lars Schäfer, 2024.