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simongravelle committed Dec 29, 2023
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4 changes: 3 additions & 1 deletion docs/source/tutorials/isotropic-system.rst
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The system is made of 334 :math:`\text{TIP4P}-\epsilon` water molecules
and 20 :math:`\text{PEG}-300` polymer molecules simulated in the NVT ensemble
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
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The datasets are located in 'examples/raw-data/polymer-in-water/N20/'.

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

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