Editing ChargeCalculator:Job submission (section)

==Set total charge==

[[File:ACC FirstTimeUserGuide 07.jpg|thumb|right|650px|The total molecular charge correlates with the number of unsatisfied valences in the molecule. Make sure to assign the appropriate total charge for all non-neutral molecules you uploaded.]]

The total molecular charge quantifies the amount of electron density that will be distributed across the molecule during the EEM calculation. The total molecular charge plays an important role in the quality of the '''ACC''' results. By default, '''ACC''' assumes that all molecules are neutral. If this is not the case for your molecule(s), you must indicate so in the appropriate field. For each non-neutral molecule you uploaded, write the appropriate total charge value in the ''Total charge'' column. If all molecules you uploaded have the same charge, use the ''Total Charge for All Molecules'' field, and click ''Apply''.

The total molecular charge must be in tune with the structure of the molecule. Specifically, it correlates with the number of unsatisfied valences in the molecule. For this reason, '''ACC''' checks valences, and produces a <span style="color:#DAA520">''missing H'' warning</span> if they are not satisfied, suggesting the molecule may not be neutral. You should always check the ''Message'' column.
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