AMBER: coordinate file question

From: Robert Hanson <hansonr.stolaf.edu>
Date: Mon, 29 Sep 2008 22:16:25 -0500

I'm setting up Jmol to read Amber topology / coordinate files. But I've run
into an odd snag. It seems the coordinate files that I have has one too many
coordinates. I'll send links to the files if necessary, but does it make
sense that a topology file reading

%FLAG
POINTERS
%FORMAT(10I8)

   37300 16 29669 6234 12927 6917 28267 6499
0 0
   87674 9013 6234 6917 6499 47 101 41
31 1
       0 0 0 0 0 0 0 1
24 0
       0

has a coordinate file that contains blocks of 37301 * 3 coordinates?
Does the last coordinate somehow mean something other than an atom? Do these
parameters somehow indicate that an additional coordinate is present?

Thanks,

Bob Hanson


-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Wed Oct 01 2008 - 05:09:21 PDT
Custom Search