Bob wrote:
Sure, but -- you said you had the H atoms.... Are you saying you
might want
to move them?
On Thu, Nov 6, 2008 at 11:01 AM, David Leader
<[EMAIL PROTECTED]>wrote:
However I still might see if there is a student up to integrating
the C
code. My colleague tells me that this is quite sophisticated. For
example it
calculates the H atoms and deals with the uncertainty in serines and
threonines, by considering three possible rotamers.
David
Sure, for my immediate purposes with the proteins I have the connect
script might be ok (haven't got it working yet, but I'm busy teaching
and watching football at the moment), but in the long term for
general use a function that calculates the protein H-bonds properly
(ie calculates energies, as our program does) would be of general
benefit. Any student working on it wouldn't start properly until next
May, so it's longer term. However I need to suggest a project by the
end of next week - hence my query.
I certainly will look at the connect script over the weekend and get
back to you if necessary.
David
___________________________________________________
Dr. David P. Leader, Faculty of Biomedical & Life Sciences,
University of Glasgow, Glasgow G12 8QQ, UK
Phone: +44 (0)141 330 5905
http://doolittle.ibls.gla.ac.uk/leader
http://motif.gla.ac.uk/
The University of Glasgow, charity number SC004401
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