wrong charges with cxcalc version 5.2.0

Hi,





I just recalculated partial charges with cxcalc 5.2.0 for FAD (attached) and I get different results:


 - with version 5.1.3_2, the total charge was -1.99998, which is ok (expected = -2);


 - with version 5.2.0, the total charge is -2.19781.





Partial charges were calculated with the same options for both software versions using the same input file:


  cxcalc -S charge --precision 5 --type total --resonance true FAD_ini.mrv >  FAD.sdf





Is there a bug in the newest version?





Thanks,


Rui Rodrigues

Hi,





Yes, this is a bug. I have fixed it.





The bug fixed version 5.2.1 will be available in april.

















Jozsi