Update FFmetalcomplex.py

Liu-group · Aug 20, 2024 · 9f9c1a3 · 9f9c1a3
1 parent 7a2f299
commit 9f9c1a3
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/autosolvate/FFmetalcomplex.py b/autosolvate/FFmetalcomplex.py
@@ -672,7 +672,7 @@ def startFFgen(argumentList):
                                         LG1 -1 #ligand name charge 
                 -e, --qmexe             name of the quantum chemistry package executable'gau,g09,g16,gms,orca, default:orca
                 -c, --charge            total charge of the whole complex, the default is caluated after charge assignment
-                -y, --nprocs            procs to run orca QM calculation, if -x orca
+                -y, --nprocs            procs to run orca QM calculation, if -e orca
                 -d  --qmdir             full path to QM exe e.g. /opt/orca/5.0.2/orca
                 -i  --method            method of QM default:B3LYP
                 -l  --solventoff        path to the custom solvent .off library file
@@ -756,4 +756,4 @@ def startFFgen(argumentList):
 
 
 
-
+