Modification of GAMESS outputs for resp jobs Re: AMBER: Cu++ and RED

From: Cenk Andac <>
Date: Sat, 22 Oct 2005 11:02:00 -0700 (PDT)

Hi Francois,

I have determined RESP charges for a Cu.4H2O complex

I would like to use RESP charges for TP3 from Cornell
at al. in the copper complex and run a restrained RESP
job as suggested in RED II manual.(I do not have
access to AMBER at this moment, but as far as I
remember partial charges for TP3 water ought to be
about +0.4 for H and -0.8 for O.)

resp -O -i input1 -e espot -o output1 -p punch1 -q
qout -t qout1 -w qwts -s esout

resp -O -i input2 -e espot -o output2 -p punch2 -q
qout1 -t qout2 -w qwts -s esout

However, how input1 (and input2 ?) should be modified
to run the resp jobs above is not clearly exemplified
in RED II manual.

Therefore, I am sending you my GAMESS outputs as an
attachment in zip format for you to see.

I would appreciate it if you could help me out with
modification of the GAMESS output(s) to run the resp
jobs above.

I have another question. How do I convert the new resp
output to mol2 format?



--- FyD <> wrote:

> Do you use R.E.D.-I or R.E.D.-II ?
> Could you do this ?
> From this PDB file, create a GAMESS geometry
> optimization input (same atom order
> in the two files, see below) and run GAMESS opt. job
> _without_ R.E.D. You have
> to provide the total charge of your molecule in this
> file...
> Can you get the optimized geometry ? If yes send me
> this output and I will work
> on your problem. Next week it is the ACS meeting, so
> I will not be a lot in the
> lab...
> regards, Francois
> F.-Y. Dupradeau
> DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
> The Scripps Research Institute, La Jolla, CA, USA
> --

Cenk Andac, M.S., Ph.D. Dissertator
at the University of Wisconsin-Madison
Currently a faculty candidate in Turkey
Guleryuz cad. 37/15, Ankara, Turkey

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Received on Sat Oct 22 2005 - 19:53:00 PDT
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