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updated README
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simongravelle committed Jan 4, 2024
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Expand Up @@ -27,15 +27,20 @@ Details about installation, use, and some of the common pitfalls of NMR calculat
are given in the |documentation|. The documentation also contains a description of
the theory behind dipolar H-NMR calculations.

Notes and known issues
----------------------

- this code is still in development, please raise an issue here 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
- the code is not adapted to triclinic box, convert your trajectory to orthorhombic prior to calculation
- for very large trajectory file, the code requires a lot of memory
- the code has mostly been tested in the case of 1H-NMR (i.e. spin 1/2)
- NMRforMD only works for dipolar interaction, not quadrupolar interaction
Notes
-----

The code has mostly been tested with GROMACS and LAMMPS trajectory files, but should work with all other
MDAnalysis-compatible simulation packages. The code has mostly been tested in the case of 1H-NMR (i.e. spin 1/2).
NMRforMD only works for dipolar interaction, not quadrupolar interaction.

Known issues
------------

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.

.. image:: docs/source/figures/systems/system-README.png

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