From chemistry-request ":at:" server.ccl.net Tue Mar 26 18:25:41 2002
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Date: Tue, 26 Mar 2002 18:25:30 -0500 (EST)
From: Alice NgarKit Ko <ako -x- at -x- cse.nd.edu>
To: Computational Chemistry List <chemistry*- at -*ccl.net>
Subject: CHARMM RESID error
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Hi,
I am new to using CHARMM.  I made a water box and tried to combine the
waterbox pdb file with my protein pdb file using CHARMM and generate the
final psf file.  But I got the following error:

** ERROR IN SEQRDR ** REPEATED RESID FOR   391 1391 100

when it tried to read the sequence for my waterbox.  The RESID for my
water box starts from 1 and with a segment ID WATR.  There is no water
molecules in my protein pdb file.

CHARMM read in my protein pdb file without a problem.  Only when it got to
reading the water box.  I don't know why it says I have repeated RESID.

Any suggestion will be helpful. Thanks

Alice