NMRDfromMD

Dipolar Nuclear Magnetic Resonance from Molecular Dynamics (NMRDfromMD) simulations is a Python toolkit designed for the computation of dipolar NMR relaxation times (the so called $T_1$ and $T_2$) from molecular dynamics simulations. Used in combination with MDAnalysis, NMRDfromMD allows for the analysis of trajectory files from any MDAnalysis-compatible simulation package, including LAMMPS and GROMACS.

Installation

Clone this repository, and type:

pip install .

Acknowledgments

This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101065060.