On Apr 1, 2006, at 7:10 p, Bob Hanson wrote:
Miguel wrote:
I have reproduced the problems with 1PPA. I am puzzled. I will
investigate.
a hint may be, there is no secondary structure defined
in 1ppa if I inserted
TURN 1 T1 SER 1 SER 1 The dummy structure
into 1ppa.pdb
no 'hbonds' where shown.
This was a good hint, but I did not grasp the significance when I
first
read the message.
The problem is that the built-in algorithm for calculating secondary
structures is dependant upon hbond interactions.
Hmm. Are you sure? What's that about using angles instead of
hydrogen bonds?
see my email of an hour ago; I think I answered this already.
calcHbonds can be commented out of calcStructures without troubling
the current implementation.
tim
--
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"Anyone who considers arithmetical methods of producing random digits
is, of course, in a state of sin." - J von Neumann
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