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# NMRDfromMD
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Dipolar Nuclear Magnetic Resonance from Molecular Dynamics
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(NMRDfromMD) simulations is a Python toolkit designed for the computation of
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dipolar NMR relaxation times (the so called $T_1$ and $T_2$)
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from molecular dynamics simulations.
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Used in combination with [MDAnalysis](https://www.mdanalysis.org/),
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NMRforMD allows for the analysis of trajectory
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NMRDfromMD allows for the analysis of trajectory
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files from any MDAnalysis-compatible simulation package, including
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[LAMMPS](https://www.lammps.org/) and [GROMACS](https://www.gromacs.org/).
Build the documentation locally from the [docs](docs/) folder by typing:
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```bash
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pip3 install -r requirements.txt
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make clean
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make html
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```
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## Publish new pip version (1)
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Publish a new pip version by following those
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6 - Upload to pypi using (with the appropriate number):
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```bash
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twine upload dist/nmrformd-0.1.0*
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twine upload dist/nmrdfrommd-0.1.0*
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```
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