discrete charge output

Is there any way to output the discrete charge if a microspecies? For an example, at pH 7 ATP has 3 microspecies, with charges equaling -4, -3, and -2.





Thanks

Discrete charge values are currently output in the pKa - macrospecies distribution GUI only and are not available through API or cxcalc. In pKa calculation these charges are calculated if the number of ionizable atoms exceeds 8. By setting the pH upper/lower limits and the pH step size you can alter the size of the result table. For example, if you set the [5-9] pH interval with step size 1 then you get the following table for ATP:

Code:

pH      %(-4)     %(-3)     %(-2)    %(-1)    %(0)      %(1)   5.00     0.00     0.02     9.24    69.37    20.56     0.81   6.00     0.01     1.05    55.80    41.90     1.24     0.00   7.00     0.76    14.74    78.58     5.90     0.02     0.00   8.00    25.22    48.65    25.94     0.19     0.00     0.00   9.00    83.10    16.03     0.85     0.00     0.00     0.00

I am not sure if these are the discrete charge values you are interested in. Please let me know if I misunderstand your question.