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update tutorial
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simongravelle committed Dec 29, 2023
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19 changes: 10 additions & 9 deletions docs/source/tutorials/isotropic-system.rst
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Expand Up @@ -35,20 +35,24 @@ System
and 20 :math:`\text{PEG}300` polymer molecules simulated in the NVT ensemble
using GROMACS at a temperature :math:`T = 295.15^\circ\text{K}`. The total
duration of the simulation is :math:`5\,\text{ns}`, and the
timestep is :math:`1\,\text{fs}`. You can
access the input files in this |repository-examples|.
timestep is :math:`1\,\text{fs}`.

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You can access all the simulation files
and trajectories in this separate Github |repository-examples|.

.. |repository-examples| raw:: html

<a href="https://github.com/simongravelle/nmrformd/tree/main/examples" target="_blank">repository</a>
<a href="https://github.com/simongravelle/nmrformd-data" target="_blank">repository</a>

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If you are not familiar with GROMACS, you can find `tutorials
here <https://gromacstutorials.github.io/>`__.

File preparation
----------------
File preparation and libraries
------------------------------

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Expand All @@ -65,7 +69,7 @@ File preparation

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Open a new Python script or a Jupyter notebook, and define
Open a new Python script or a new notebook, and define
the path to the data files:

.. code-block:: python
Expand All @@ -76,9 +80,6 @@ File preparation

<a href="ttps://github.com/simongravelle/nmrformd/tree/main/tests" target="_blank">repository</a>

Import the libraries
--------------------

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Import numpy, MDAnalysis, and NMRforMD:
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