FW: about Owfeg in Amber 6.0

From: Craig Marhefka <cmarhefka_at_utmem.edu>
Date: Mon 02 Apr 2001 08:19:18 -0500

        I also ran into this trouble. OWFEG is available in sander classic and
there is no current documentation. I have put together a little
documentation mainly from the source code with an example input file so that
you can get it running. Also there is a bug in the code which effects the
output of the information in the grid files. This bug has no effect on the
functioning of OWFEG but does result in the output of a grid that is 1 point
too long in each dimension. I have submitted the bug fix in December 2000
but I guess that the developers are busy with getting AMBER7 together and
haven't gotten the fix up on the site as of yet. I am including my
documentation and the bug fix. I want to let you know since I did not hear
back from the amber group as of yet on the bug fix it is not an official bug
fix so you must decide fore yourself if it is correct to use or not. If you
are interested I have written an auxiliary program to read the grids from
the resulting OWFEG runs and difference them. The outputs are new grids one
of which can be used with SYBYL and the other is output in a similar format
as those that are output from OWFEG.

Good luck!!!

Craig A. Marhefka
Department of Pharmaceutical Sciences
University of Tennessee
847 Monroe Ave. Suite 327
Memphis, TN 38163
e-mail: cmarhefka_at_utmem.edu
Lab: (901)448-7814
Office: (901)448-7530
Fax: (901)448-6828
"The mind is not a vessel to be filled,
but a fire to be lighted"

Author Unknown

> Dear sir,
> i've read your question about Owfeg and i'm just wondering the same
> about how to use this option in Sander?
> Did you get info about Owfeg use or do you have any links that could
> help me use this method precisely ?
> Thanks in advance,
> Cordialement,
> --
> Nicolas Baurin
> Doctorant
> Laboratoire de Chimiométrie - Modélisation Moléculaire
> Institut de Chimie Organique et Analytique, UMR 6005
> http://www.univ-orleans.fr/SCIENCES/ICOA/
> Université d'Orléans, BP 6759
> 45067 ORLEANS Cedex 2, France
> Tel: (33+) 2 38 49 45 77

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Received on Mon Apr 02 2001 - 06:19:18 PDT
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