Update md rdkit default to match rdkit default, etkdgv3

pnnl · Apr 19, 2024 · d8fd694 · d8fd694
1 parent a56a713
commit d8fd694
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/isicle/md.py b/isicle/md.py
@@ -519,7 +519,7 @@ def set_geometry(self, geom):
         self.geom = geom
         self.basename = self.geom.basename
 
-    def configure(self, method: str = "distance", numConfs: int = 10, **kwargs):
+    def configure(self, method: str = "etkdgv3", numConfs: int = 10, **kwargs):
         """
         Set conformer generation parameters.
         Parameters