When GEO-OK is present in a MOZYME calculation, any errors in net charge are automatically corrected. In this example, CH3-NH3 is obviously a cation (methyl ammonium cation), but in the data set shown here, the charge is incorrectly given as -1. Because GEO-OK is present, when the job is run the error is detected and corrected, and the output and ARC files will be correct.
Data-set:
mozyme CHARGE=-1 GEO-OK Methylammonium ion, charge is wrong, but since GEO-OK is present it will be corrected C 0.00000000 +0 0.0000000 +0 0.0000000 +0 N 1.50605484 +1 0.0000000 +0 0.0000000 +0 1 0 0 H 1.03644234 +1 110.9040994 +1 0.0000000 +0 2 1 0 H 1.03643101 +1 110.9036359 +1 120.0082541 +1 2 1 3 H 1.03641712 +1 110.8984303 +1 119.9977109 +1 2 1 4 H 1.11206587 +1 111.8774978 +1 60.0148557 +1 1 2 3 H 1.11205744 +1 111.8759622 +1 119.9971123 +1 1 2 6 H 1.11209052 +1 111.8816803 +1 120.0004127 +1 1 2 7