Thanks for the information.
Best,
Juan Bernardo
2010/11/2 Jason Swails <jason.swails.gmail.com>
> 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
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>
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Received on Sat Nov 06 2010 - 16:00:03 PDT
