Dipolar Nuclear Magnetic Resonance for Molecular Dynamics
(NMRforMD) simulations
is a Python toolkit designed for the computation of
dipolar NMR relaxation times (the so called
Details about installation and use of NMRforMD are given in the documentation. The documentation also contains a description of the theory behind dipolar dipolar NMR calculations, as well as details on some common pitfalls of NMR calculations.
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 in water.
Two molecular dynamics datasets are available on Github. One is a polymer in water system generated using LAMMPS, the second is a water confined in silica generated using GROMACS. Both datasets are required to follow the tutorials provided in the documentation.
The code has mostly been tested in the case of 1H-NMR (i.e. spin 1/2). It is also important to keep in mind that NMRforMD only works for dipolar interaction, not quadrupolar interaction.
For very large trajectory file, the code requires a lot of memory. The code is not adapted to triclinic box, convert your trajectory to orthorhombic prior to calculation. This code is still in development, please raise an issue here if you encounter another problem.
If you intend to make modification to the code, please raise an issue or send me an email first. Then, fork the repository, apply your changes, then make a pull request that will be reviewed.
Clone the repository with its submodules as follow:
git clone https://github.com/simongravelle/nmrformd.git --recurse-submoduleFind more instructions here.
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.
