Thanks for the info Jason.
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
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
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Received on Sat Nov 06 2010 - 16:00:03 PDT
