AMBER Archive (2004)

Subject: AMBER: respgen

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Wed Apr 07 2004 - 17:45:33 CDT

Dear Amber Users,

While I was trying to understand antechamber step by step, I realized
something. In page # 78 of the Amber Manual, there is an example for
respgen. I think there is a misprint. It is a 2 stage resp fitting method.
By using respgen, the sustiva.respin1 and sustiva.respin2 input files are
created. Later, using resp, someone can do the 2 stage resp fitting. But I
think the 2nd resp fitting command in the manual is wrong. Namely, it
should be

resp -O -i sustiva.respin2 -o sustiva.respout2 -e sustiva.esp -q
        qout_stage1 -t qout_stage2

Meanwhile, I think it might be useful to add the following command to this
example before starting on it.

antechamber -i sustiva.out -fi gout -o sustiva.ac -fo ac

Antechamber is a multifunctional program which can perform many file
conversions, and assign atomic charges and atom types. Therefore, before
starting this example, someone needs a file called sustiva.ac And because
someone has the Gaussian Output file at hand, he/she needs to convert it
to an Antechamber file format before starting on this example.

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       - Home Address:                -
  - University of Rochester      -                              -
  - Hutchison Hall, Office B10   - 60 Crittenden Blvd. Apt. 232 -
  - Rochester, NY 14627-0216     - Rochester, NY 14620          -
  - Ph.:(585) 275 20 31 (Office) - Ph.:(585) 242 91 37 (Home)   -
  - Homepage: http://www.pas.rochester.edu/~yildirim/           -
  ---------------------------------------------------------------

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu