@@ -111,7 +111,7 @@ Residue definition
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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
@@ -132,7 +132,7 @@ Residue definition
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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
@@ -145,7 +145,7 @@ 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
@@ -182,7 +182,7 @@ Creating the GRO file
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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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@@ -192,7 +192,7 @@ Creating the GRO file
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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
@@ -498,7 +498,7 @@ Default parameters
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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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@@ -539,7 +539,7 @@ Sodium ion
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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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@@ -567,7 +567,7 @@ Sulfate ion
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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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@@ -622,7 +622,7 @@ Water molecule
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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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