diff --git a/autosolvate/FFmetalcomplex.py b/autosolvate/FFmetalcomplex.py index f62b61b..53df47f 100644 --- a/autosolvate/FFmetalcomplex.py +++ b/autosolvate/FFmetalcomplex.py @@ -672,7 +672,6 @@ def startFFgen(argumentList): -j --basisset Basis set used in QM calculation. Default: DEF2-TZVP (for Gaussian and Orca). For GAMESS-US, only 6-31G, 6-31G*, and LANL2DZ are supported. -a --amberhome path of AmberTools bin default: $AMBERHOME/bin/ -w --opt use(Y) or not use(N) the QM optimized structure for charge calculation default: Y - - -s --solvent name of solvent (water, methanol, chloroform, nma, acetonitrile) -b --cubesize size of solvent cube in angstroms default: 54 -t --closeness Solute-solvent closeness setting default value is used if the option is not specified