Bug fix

bioexcel · May 31, 2024 · a312983 · a312983
1 parent 4a74fe7
commit a312983
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/biobb_wf_ligand_parameterization/docs/source/tutorial.md b/biobb_wf_ligand_parameterization/docs/source/tutorial.md
@@ -98,7 +98,7 @@ import ipywidgets
 import os
 
 ligandCode = 'IBP'
-mol_charge = 0
+mol_charge = -1
 pH = 7.4
 ```
 

diff --git a/biobb_wf_ligand_parameterization/html/biobb_ligand_parameterization_tutorial.web.html b/biobb_wf_ligand_parameterization/html/biobb_ligand_parameterization_tutorial.web.html
@@ -7653,7 +7653,7 @@ <h2 id="Input-parameters">Input parameters<a class="anchor-link" href="#Input-pa
 <span class="kn">import</span> <span class="nn">os</span>
 
 <span class="n">ligandCode</span> <span class="o">=</span> <span class="s1">'IBP'</span>
-<span class="n">mol_charge</span> <span class="o">=</span> <span class="mi">0</span>
+<span class="n">mol_charge</span> <span class="o">=</span> <span class="mi">-1</span>
 <span class="n">pH</span> <span class="o">=</span> <span class="mf">7.4</span>
 </pre></div>
 </div>

diff --git a/biobb_wf_ligand_parameterization/notebooks/biobb_ligand_parameterization_tutorial.ipynb b/biobb_wf_ligand_parameterization/notebooks/biobb_ligand_parameterization_tutorial.ipynb
@@ -129,7 +129,7 @@
     "import os\n",
     "\n",
     "ligandCode = 'IBP'\n",
-    "mol_charge = 0\n",
+    "mol_charge = -1\n",
     "pH = 7.4"
    ]
   },