Calculate TOTAL CHARGE of a chemical compound for a given pH

Hi

I have just started using 'cxcalc'. Could anybody let me know if there's any way to calculate the total or net charge of any chemical compound (considering all bonds and orbital states) under a given pH?

 

Cheers,

Rajib

Hi,

Please check this topic: Calculation of average charge of molecule at a given pH

Zsolt

Hi

Thanks for your reply. I have one follow-up question regarding this topic. I would highly appreciate if you reply me at your earliest convenience.

Now, I am using 'excalc averagemicrospeciescharge' to calculate the charge of a particular compound at a given pH. It's working fine for the default pH but it's showing error if I specify pH in the following manner: cxcalc averagemicrospeciescharge -H 7.2 test.mol.

Please help!

 

Cheers,

Rajib

 

 

Hi,

It works for me:

$ cxcalc averagemicrospeciescharge -H 7.2 demo.mol
id Charge
1 7.20 -1.01

Please copy here the error message you get, attach your test.mol, and specify  the operating system, the Java version, and the Marvin version you use.

Zsolt