Update configurePdbFile.html

talagayev · Aug 7, 2024 · 5b0eb7f · 5b0eb7f
1 parent 0494487
commit 5b0eb7f
Showing 1 changed file with 9 additions and 2 deletions.
diff --git a/openmmdl/openmmdl_setup/templates/configurePdbFile.html b/openmmdl/openmmdl_setup/templates/configurePdbFile.html
@@ -46,6 +46,13 @@
         <div class="col-md-10" title="The supported formats are SDF, MOL and MOL2"> {{fileinput('sdfFile') }}</div>
     </div>
     <div class="form-group">
+    <label for="smallMoleculeForceField" class="control-label col-md-2">Small Molecule Force Field</label>
+    <div class="col-md-10"><select name="smallMoleculeForceField" id="smallMoleculeForceField" class="form-control" title="Select the preferred small molecule force field" onchange="optionChanged()">
+        <option value="gaff" selected>GAFF</option>
+        <option value="smirnoff">SMIRNOFF</option>
+    </select></div>
+    </div>
+    <div class="form-group">
     <label for="ligandMinimization" class="control-label col-md-2">Ligand Minimization</label>
     <div class="col-md-10"><select name="ligandMinimization" id="ligandMinimization" class="form-control" title="Minimize ligand with MMFF94 rdkit without protein" onchange="optionChanged()">
         <option value="False" selected>No</option>
@@ -66,8 +73,8 @@
 </form>
 <script>
 var amber14WaterModels = [
-        ["TIP3P", "TIP3P", false],
-        ["TIP3P-FB", "TIP3P-FB", true],
+        ["TIP3P", "TIP3P", true],
+        ["TIP3P-FB", "TIP3P-FB", false],
         ["SPC/E", "SPC/E", false],
         ["TIP4P-Ew", "TIP4P-Ew", false],
         ["TIP4P-FB", "TIP4P-FB", false],