diff --git a/biobb_wf_ligand_parameterization/docs/source/tutorial.md b/biobb_wf_ligand_parameterization/docs/source/tutorial.md index 969a465..a398f4d 100644 --- 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 index a8cbd0f..4eaff7b 100644 --- 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 @@

Input parametersimport os ligandCode = 'IBP' -mol_charge = 0 +mol_charge = -1 pH = 7.4 diff --git a/biobb_wf_ligand_parameterization/notebooks/biobb_ligand_parameterization_tutorial.ipynb b/biobb_wf_ligand_parameterization/notebooks/biobb_ligand_parameterization_tutorial.ipynb index afd80f4..3680041 100644 --- 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" ] },