Add conformers and rotamers to finish method

pnnl · Jul 12, 2024 · 020b3b4 · 020b3b4
1 parent 5daec4a
commit 020b3b4
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/isicle/md.py b/isicle/md.py
@@ -405,6 +405,8 @@ def finish(self):
                 "protonated",
                 "deprotonated",
                 "tautomers",
+                "conformers",
+                "rotamers"
             ]:
                 # Open file
                 with open(geomfile, "r") as f: