NMR for MD#

NMRforMD is a Python toolkit to calculate NMR relaxation times from molecular dynamics trajectory files. Used in combination with MDAnalysis, it 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 : Example of systems that can be analysed using NMRforMD, from left to right: a bulk water system, a polymer-water mixture, and water in a slit silica pore with sodium counter-ions.