RE: RESP-ivary

From: John Bushnell <>
Date: Fri 19 Apr 2002 11:16:40 -0700 (PDT)

I just noticed this while using RESP in Amber 6. For
example, in examples/resp_charge_fit/bis-napthyl,, 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 <>
Subject: RESP-ivary

Dear Amber users,
   I looked at the examples for RESP. The file 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 Cojocaru 
Max Planck Institut for Biophysical Chemistry 
Deparment: 060 
Am Fassberg 11, 37077 Goettingen, Germany 
tel: ++49-551-201.1389 
Home Address: Gutenbergstrasse 26/8  
              37075 Goettingen, Germany 
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Received on Fri Apr 19 2002 - 11:16:40 PDT
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