NMR fom MD#

Dipolar Nuclear Magnetic Resonance for Molecular Dynamics (NMRforMD or formerly NMRforMD) 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, NMRforMD allows for the analysis of trajectory files from any MDAnalysis-compatible simulation package, including LAMMPS and GROMACS.

molecular dynamics systems used in these examples molecular dynamics systems used in these examples

Figure: Examples of systems that can be analyzed using NMRforMD, from left to right: a bulk water system, a lennard-jones fluid, and a lysozyme protein in contact with a thin layer of water molecules.


Two molecular dynamics datasets are available on Github: a polymer in water system generated using LAMMPS, and a water confined in silica system generated using GROMACS. The datasets can be downloaded to follow the tutorials.