I just noticed this while using RESP in Amber 6. For
example, in examples/resp_charge_fit/bis-napthyl,
bis_2.in, the total charge is given as -99, and all
the values of ivary for frozen charges are given as
-1. This is obviously reversed in an odd sort of way.
Also note the comments by Wendy Cornell in
examples/resp_charge_fit/0README, most of which
point out mistakes in the examples. I found the
example files to be useful only for giving a very
rough idea of what the input files should look like.
- John
---------- Forwarded message ----------
Date: Fri, 19 Apr 2002 13:26:22 +0200
From: Vlad Cojocaru <Vlad.Cojocaru_at_mpi-bpc.mpg.de>
To: amber_at_heimdal.compchem.ucsf.edu
Subject: RESP-ivary
Dear Amber users,
I looked at the examples for RESP. The file ade_2nd.in contains an
IVARY=-1 for the second stage fit. In the AMBER manual the possible
values for ivary are 0, n and -99. Can somebody tell me what does an
ivary=-1 means?
Best regards,
vlad
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Home Address: Gutenbergstrasse 26/8
37075 Goettingen, Germany
Home tel. number: ++49-551-9963204
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alternative email: johhnny_ar_at_yahoo.com
Received on Fri Apr 19 2002 - 11:16:40 PDT
