AMBER Archive (2008)

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

From: Junmei Wang (junmwang_at_gmail.com)
Date: Tue Mar 11 2008 - 13:22:52 CDT

Hi, Wei,
Jaguar can write out the esp file to be used by resp. You may first read in
a jaguar output and write out an ac or mol2 file. Then use respgen to
generate the resp input files (two stages). Then run two-stage resp to
generate resp charges (input files from respgen, esp file from jaguar).
Finally, you read in resp charges to the ac or mol2 file with antechamber
(for example: antechamber -fi ac -fo ac -i mol.ac -o mol.ac -c rc -cf
QOUT). That's it.

Good luck

Junmei

On Tue, Mar 11, 2008 at 12:01 PM, 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
>
>
>
>
>
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