CHARGE=n

When the system being studied is an ion, the charge, n, on the ion must be supplied by CHARGE=n. For cations n can be 1, 2, 3, etc.; for anions -1 or -2 or -3, etc. Examples of various charged systems are given in the Table below.

MOZYME-specific definition of CHARGE:

If CHARGE=n is not present, the charge required by the Lewis structure will be used.  In general, it is safer to use CHARGE=n because if a change is accidentally made to the net charge, the error will be detected and the run stopped.
If CHARGE=n is present, including CHARGE=0, that charge will be used, unless it is in conflict with the Lewis structure, in which case the job will be stopped.
If both GEO-OK and CHARGE=n are present, that charge will be used, unless it is in conflict with the Lewis structure, in which case the charge required by the Lewis structure will be used. (This is not a useful option; it is equivalent to CHARGE=n being absent)

In cases where the charge supplied is in conflict with that required by the Lewis structure, the Lewis structure will be printed.  That, together with the printed charged sites, will allow the correct charge to be determined.


 

Table: Use of CHARGE=n

Ion

Keyword

Ion

Keyword

 

 

 

 

NH4+

CHARGE=1

CH3COO-

CHARGE=-1

C2H5+

CHARGE=1

(COO)=

CHARGE=-2

SO4=

CHARGE=-2

PO4-3

CHARGE=-3

HSO4-

CHARGE=-1

H2PO4-

CHARGE=-1