MNRforMD#

_images/NMRforMD.png

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 LAMMPS and GROMACS simulation package.

Notes :
  • NMRforMD is still in development, please raise an issue on Github if you encounter a problem

  • the code has mostly been tested with GROMACS and LAMMPS trajectory files, but should work with other molecular dynamics packages, as long as they are compatible with MDAnalysis

  • NMRforMD does not work with triclinic box, use MDAnalysis to convert your trajectory to orthorhombic

https://raw.githubusercontent.com/simongravelle/nmrformd/main/docs/source/images/main_image.png

Example of systems that can be analysed using NMRforMD, from left to right: a bulk water reservoir, a PEG molecule, and water in a slit silica pore.