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?
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.
It works for me:
$ cxcalc averagemicrospeciescharge -H 7.2 demo.mol
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.