AMBER Archive (2002)

Subject: bug in New2oldparm

From: Pascal Bonnet (pascal.bonnet_at_man.ac.uk)
Date: Thu Sep 19 2002 - 05:35:46 CDT


Hi,

I think there is a bug in the program new2oldparm.
The program converts correctly the fisrt line (title FORMAT(20a4)).
But later, the format is 13i6 and not 12i6.
When I execute carnal, I obtain the following message:
Iac: [.] in 6-digit integer
Carnal can't read correctly the topology file.
But carnal works correctly if I use the topology file created by AMBER6.

topology file created by AMBER7 and then converted by New2oldparm
(incorrect format 13i6):
title
   163 8 78 92 177 135 391 347 0 0 962 8
    92 135 347 9 17 18 8 0 0 0 0 0
     0 0 0 0 21 0 0

topology file created by AMBER6 (correct format 12i6)
title
   163 8 78 92 177 135 391 347 0 0 962 8
    92 135 347 9 17 18 8 0 0 0 0 0
     0 0 0 0 21 0

Cheers
pascal

-- 
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 Dr. Pascal Bonnet
 School of Pharmacy and Pharmaceutical Sciences,
 University of Manchester, Oxford Road,
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 Tel:(+44) (0)161 275 2431
 http://www.man.ac.uk/~mbpsspb3