diff --git a/wrapper/Tools/OpenMMMD.py b/wrapper/Tools/OpenMMMD.py index 74fa1ba3d..1b6faac68 100644 --- a/wrapper/Tools/OpenMMMD.py +++ b/wrapper/Tools/OpenMMMD.py @@ -307,10 +307,10 @@ def getSolute(system): # matching the perturbed_resnum.val. # Create the query string. - query = f"mol with resnum {perturbed_resnum.val}" + query = f"resnum {perturbed_resnum.val}" # Perform the search. - search = system.search(query) + search = system.search(query).molecules() # Make sure there is only one result. if len(search) != 1: