PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

>I am sorry to say that I am not using any other software than PC GAMESS Firefly and Facio.

Facio is exactly what is usually called frontend for PC GAMESS/Firefly and other QC programs...

>Any way, my idea is- I have taken first pdb file of NH3 molecule.
> I added one hydrogen atom to make NH4 neutral molecule.
> Then, I will give +1 charge and make calculation using RHF.
> When I got output file, I think it will be NH4+ ion.
> Finally, I save this file as pdb file so that I can load it
> as pdb file of cation. Similarly, I have made pdb file of anion.
> I would like to request you that is this idea correct or not?

I think it is most likely absolutely correct.

You may check whether the information on charge
was correctly stored in pdb by reopening pdb file
created that way and checking the overall charge.

Regards,
Alex Granovsky