Hello,
I think you can only use Gaussian if you want to use RESP with antechamber.
See R.E.D. (links to it on the amber website) if you want to do RESP fitting
with other QM softwares. I don't know if they support Jaguar (I happen to
think not, but they support other, free, programs).
Good luck!
Jason
On Mon, Nov 1, 2010 at 11:16 PM, juan roman <juan.roman.sosa.gmail.com>wrote:
> Hi all,
>
> I am trying to get RESP charges for a substrate (chorismate). I am using
> Ambertools 10.
> According to a previous post (
> http://structbio.vanderbilt.edu/archives/amber-archive/2002/0344.php) , I
> should do :
>
> 1) antechamber -i name.pdb -fi pdb -o name.com -fo gcart
>
> 2) g98 < name.com > name.log
>
> 3) antechamber -i name.log -fi gout -o name.prepi -fo prepi \
> -c resp -s 2
>
> I tried using these commands,but the first one didn't generate the
> name.comfile. I only got these files ( which I attach to this e-mail)
>
> ATOMTYPE.INF
> ANTECHAMBER_AC.AC
> ANTECHAMBER_AC.AC0
> ANTECHAMBER_BOND_TYPE.AC
> ANTECHAMBER_BOND_TYPE.AC0
>
> Does anyone know what I could be doing wrong?
>
> In addition, instead of using Gaussian I will use Jaguar. Could anyone tell
> me what type of calculation I have to carry out using the name.com file ?
>
> Thanks in advance.
> Best,
>
> Juan Roman
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 02 2010 - 06:30:03 PDT
