diff --git a/autosolvate/FFmetalcomplex.py b/autosolvate/FFmetalcomplex.py index 9807fd3..10d33dd 100644 --- 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): - \ No newline at end of file +