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improved bulk solution tutorial
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docs/doc-sphinx/source/tutorials/bulksolution.rst

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@@ -150,14 +150,11 @@ The input files
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.. container:: justify
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If you already followed the previous tutorial, :ref:`create-topol-label`,
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you can also skip this part.
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The topology file contains information about the
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interactions of the different atoms and molecules. You
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can download it by clicking |topol-SO4.top|.
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Place it in the same folder as the conf.gro file. The
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topol.top file looks like that:
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Place it in the same folder as the *conf.gro* file. The
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*topol.top* file looks like that:
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.. |topol-SO4.top| raw:: html
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The 4 first lines are used to include the values of the
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parameters that are given in 4 separate files (see below).
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parameters that are given in 4 separate files located in the *ff/*
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folder (see below).
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The rest of the topol.top file contains the system
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name (Na2SO4 solution), and a list of the molecules. It is important
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.. container:: justify
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The rest of the *topol.top* file contains the system
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name (*Na2SO4 solution*), and a list of the residues. It is important
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that the order of the molecules in the topology file
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(here SO4 first, Na second, and SOL (H2O) last)
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matches the order of the conf.gro file, otherwise the simulation
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will fail.
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(here *SO4* first, *Na* second, and *SOL* (for H2O molecules) last)
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matches the order of the *conf.gro* file.
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.. container:: justify
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Create a folder named 'ff/' next to the conf.gro and the topol.top files, and copy
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|forcefield.itp|, |h2o.itp|, |na.itp|, and |so4.itp|

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