rename EtOH to water

espressomd · Sep 30, 2024 · 17500e6 · 17500e6
1 parent bdb0d71
commit 17500e6
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/doc/tutorials/mlip/mlip.ipynb b/doc/tutorials/mlip/mlip.ipynb
@@ -160,7 +160,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Geometry Optimization of Ethanol"
+    "## Geometry Optimization of Water"
    ]
   },
   {
@@ -178,7 +178,7 @@
     "RDKit, the tool mentioned earlier, provides powerful utilities for creating 3D structures from these string representations of molecules.\n",
     "\n",
     "In the first part of the tutorial, we will perform a geometry optimization for water. \n",
-    "The chemical formula of ethanol is H<sub>2</sub>O."
+    "The chemical formula of water is H<sub>2</sub>O."
    ]
   },
   {
@@ -232,8 +232,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "ethanol_atoms = rdkit2ase.smiles2atoms(smiles)\n",
-    "ethanol_atoms"
+    "atoms = rdkit2ase.smiles2atoms(smiles)\n",
+    "atoms"
    ]
   },
   {
@@ -259,7 +259,7 @@
    "outputs": [],
    "source": [
     "mace_mp_calc = mace_mp()\n",
-    "ethanol_atoms.calc = mace_mp_calc"
+    "atoms.calc = mace_mp_calc"
    ]
   },
   {
@@ -346,9 +346,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "for atom in ethanol_atoms:\n",
+    "for atom in atoms:\n",
     "    system.part.add(pos=atom.position, type=atom.number, mass=atom.mass)\n",
-    "system.ase = ASEInterface(type_mapping={x: x for x in set(ethanol_atoms.numbers)})"
+    "system.ase = ASEInterface(type_mapping={x: x for x in set(atoms.numbers)})"
    ]
   },
   {
@@ -535,7 +535,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "We again use ZnDraw and enable showing the box this time. The next code cells will update the window that was created in the ethanol exercise."
+    "We again use ZnDraw and enable showing the box this time. The next code cells will update the window that was created in the water exercise."
    ]
   },
   {