AMBER Archive (2008)

Subject: Re: AMBER: question on antechamber: jaguar ouput

From: wei zhang (zhangwee_at_yahoo.com)
Date: Wed Mar 12 2008 - 13:14:55 CDT

Many thanks to junmei and marcelo!
I have tried both of your suggestions.
Seems jaguar can only write out gaussian input but not output file, while jaguar babel command can transfer output file to many other file format ( unfortunately,not gaussian output file again).
Therefore, I can obtain mol2 file from jaguar output using babel and the jaguar output include ESP charges, my question now is what kind of ESP file formate will be needed for respgen to generate resp charges ?
also, I was unable to convert Jaguar-babel generate mol2 to ac file using antechamber, wondering is there some format issue too? (tested with simple small molecules)
looking forward to hearing your comments!

Best regards

Wei

----- Original Message ----
From: Marcelo Puiatti <marcelo.puiatti_at_gmail.com>
To: amber_at_scripps.edu
Sent: Tuesday, March 11, 2008 1:35:10 PM
Subject: Re: AMBER: question on antechamber: jaguar ouput

Dear Wei

I used to work with Jaguar, and I think that Jaguar has the option for
gaussian output, but I don't know if this could work. Another solution
can be saving the output files in an old jaguar format.
Good luck

Marcelo

On 3/11/08, wei zhang <zhangwee_at_yahoo.com> wrote:
> Dear all:
>
> I'm trying to build topology and param files for a
> lipid molecular with antechamber. instead of the
> commonly used gaussian/gamess, we have only jaguar
> available. althought there is a option for juguar
> Output in antechamber description, when apply jaguar
> output for resp charge fitting, it failed. ( error :
> Gaussian output is required")
>
> Could anybody share some experience with charge
> fitting using jaguar?
>
> Any csuggestion would be highly appreaciated!
>
>
> Best regards,
>
>
> Wei Zhang
>
>
>
>
>
> ____________________________________________________________________________________
> Looking for last minute shopping deals?
> Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

      ____________________________________________________________________________________
Never miss a thing. Make Yahoo your home page.
http://www.yahoo.com/r/hs
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu