@@ -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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-
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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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@@ -181,14 +178,18 @@ The input files
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.. container :: justify
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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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+
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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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+
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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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