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.

NMRforMD is progressively being replaced by NMRDfromMD, see the new documentation here.

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.

Datasets

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.