Editing ChargeCalculator:FAQ (section)

=The calculation ran, but I got a warning that some atoms were skipped.=

EEM, the empirical approach used by '''ACC''' to calculate atomic charges, operates with atom types based on chemical elements. When uploading the input file, '''ACC''' needs to establish the chemical element of each atom, so that it can assign a suitable atom type, and subsequently EEM parameters. If '''ACC''' does not recognize the chemical element (see above why), or no EEM parameters are available for that chemical element, '''ACC''' cannot assign EEM parameters to that atom and it will thus be unable to include it in the EEM calculation. 

In the final results, the charge for such atoms that are ''skipped'' will appear with the value "n/a" in the web interface. In the downloadable results, the charge for these atoms will appear as 0.000 in the .mol2 and .pqr files, and as "-" in the .csv files. The .wprop files will not list these atoms at all. These values will not contribute to any of the statistics computed by '''ACC'''.