AMBER Archive (2007)

Subject: Re: AMBER: antechamber: read in charges

From: Junmei Wang (junmwang_at_yahoo.com)
Date: Wed Nov 28 2007 - 14:58:36 CST

Hi, Fatima,
ESP stands for electrostatic potential. Gaussian can output ESP and position for each grid point with certain keyword. Those information (ESP + position) will be used by antechamber (espgen, respgen) and resp to derive RESP charges, which are suggested by AMBER. If you want to use other charge method, you may prepare a charge file. To prepare this file, simply run antechamber to get an example, for instance, antechamber -fi mol2 -i input.mol2 -c wc -cf input.crg. ....
Best

Junmei
----- Original Message ----
From: "fatima.chami_at_durham.ac.uk" <fatima.chami_at_durham.ac.uk>
To: amber_at_scripps.edu
Sent: Wednesday, November 28, 2007 12:52:41 PM
Subject: Re: AMBER: antechamber: read in charges

 
Dear Junmei,
thanks for replying.

according to your suggestion ..i have to rerun my calculation...

but the charges are already calculated from ESP fitting in gaussian so i tried
to copy them in a file and load them into antechamber

what kind of ESP information, antechamber is designed to extract from a
gaussian output file ?...

best wishes
fatima

Quoting Junmei Wang <junmwang_at_yahoo.com>:

> You didn't include keyword to print out ESP. Try to add "iop(6/33=2)
> iop(6/42=6)" to your gaussian keyword line.
>
> Best
>
> Junmei
>
>
> ----- Original Message ----
> From: "fatima.chami_at_durham.ac.uk" <fatima.chami_at_durham.ac.uk>
> To: amber_at_scripps.edu
> Sent: Tuesday, November 27, 2007 9:40:13 AM
> Subject: AMBER: antechamber: read in charges
>
> Dear Amber users,
>
> I tried to use antechamber to extract ESP information from a Gaussian (03)
> output file but it did not work. the charge file "input.crg" was zeroed
>
> $AMBERHOME/exe/antechamber -i input.gout -fi gout -o input.ac -fo ac -c
> esp
> $AMBERHOME/exe/antechamber -i input.ac -fi ac -c wc -cf input.crg
>
>
> the gaussian calculation use ESP fitting to get partial charges and route
> selection :
> #p b3lyp/6-311g** opt Pop=(CHelpG) SCF=Tight
>
> does the gaussian output file have to be a single point calculation cause
> mine
> is an optimization plus charge fitting
>
> any help!
>
> best wishes
> fatima
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