> I used antechamber implemented in AMBER11 package to derive Resp charge for a organic molecule. Its consists of 17 atoms, and a net charge of +1. I followed the following procedure to derive resp charge:
> [1] Optmized at HF/6-31g* and did single point energy calculation#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/41=10) iop(6/42=8)
> will creat "name.log", then the total charge of the organic molecule equals 1.00000
> [2] Then I used antechamber the following command to derive resp charge
> antechamber -i name.log -fi gout -o name.prepi -fo prepi -c resp -s 2
> This will creat the required resp input files for our molecule,the resp charges will end up in the "name.prepi" file,butthe total charge of the organic molecule equals 0.000002 in the 'name.prepi' file .I want to know the reason that the charge of the organic molecule equals zero after antechamber command . Can the antechamber calculate the charged molecule?
You have to specify the total charge of your molecule for antechamber
via the command line flag "-nc <charge>" as described in the AmberTools
manual; otherwise it defaults to 0.
Regards,
Anselm
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 24 2013 - 02:00:02 PDT
