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docs/sphinx/source/non-tutorials/extra/create-GRO-python.rst

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Each function corresponds to a residue, and contains the positions, types,
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and names of all the atoms, as well as the names of the residues. These
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functions will be called every time we will need to place a residue in
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functions will be called every time we need to place a residue in
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our system.
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.. container:: justify
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From left to right, the sulfide ion (:math:`\text{SO}_4^{2-}`),
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the sodium ion (:math:`\text{Na}^{+}`), and the water
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molecules (:math:`\text{H}_2\text{O}`). Oxygen atoms are in red, hydrogen
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atoms in white, sodium atom in blue, and sulfur atom in yellow. The fourth
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atoms in white, sodium atoms in blue, and sulfur atoms in yellow. The fourth
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massless point (MW) of the water molecule is not visible.
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Creating the GRO file
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.. container:: justify
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Next to *molecule.py*, create a new Python file called
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Next to the *molecule.py* file, create a new Python file called
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*generategro.py*, and copy the following lines into it:
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.. code-block:: python
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Let us also choose typical cutoff distances (in nanometer) for each
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species. These cutoffs will be used to ensure that no species are inserted
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too close from one another, as it would make the simulation crashed later:
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too close to one another, as it would make the simulation crash later:
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.. code-block:: python
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.. container:: justify
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Let us initialized several counters and several lists. The lists will be
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Let us initialize several counters and several lists. The lists will be
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used for storing all the data about the atoms:
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.. code-block:: python
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.. |forcefield.itp| raw:: html
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<a href="../../../../inputs/bulksolution/ff/forcefield.itp" target="_blank">forcefield.itp</a>
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<a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level1/bulk-solution/ff/forcefield.itp" target="_blank">forcefield.itp</a>
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.. container:: justify
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.. |na.itp| raw:: html
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<a href="../../../../inputs/bulksolution/ff/na.itp" target="_blank">na.itp</a>
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<a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level1/bulk-solution/ff/na.itp" target="_blank">na.itp</a>
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.. code-block:: bw
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.. |so4.itp| raw:: html
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<a href="../../../../inputs/bulksolution/ff/so4.itp" target="_blank">so4.itp</a>
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<a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level1/bulk-solution/ff/so4.itp" target="_blank">so4.itp</a>
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.. container:: justify
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.. |h2o.itp| raw:: html
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<a href="../../../../inputs/bulksolution/ff/h2o.itp" target="_blank">h2o.itp</a>
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<a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level1/bulk-solution/ff/h2o.itp" target="_blank">h2o.itp</a>
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.. code-block:: bw
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docs/sphinx/source/tutorials/level3/adsorption-ethanol.rst

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From the `same atb
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page <https://atb.uq.edu.au/molecule.py?molid=902261#panel-md>`__,
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copy the
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`'GROMACS G54A7FF All-Atom (ITP file)' <https://raw.githubusercontent.com/gromacstutorials/gromacstutorials.github.io/version2.0/docs/inputs/ethanoladsorption/preparation/ff/BIPQ_GROMACS_G54A7FF_allatom.itp>`__
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`'GROMACS G54A7FF All-Atom (ITP file)' <https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level3/adsorption-ethanol/preparation/ff/BIPQ_GROMACS_G54A7FF_allatom.itp>`__
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and place it in a folder named 'ff/' and located
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within the 'preparation/' folder. Within 'ff/',
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download as well the GROMACS top file named `Gromacs

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