Hello,
I've been using an incremental growing and shrinking algorithm (within
GRASP if you must know) in order to smooth out a jagged and discontinuous
surface patch. It's all pretty common sense really: you just grow your
patch by 1 angstrom 5 times, and then shrink it 5 times by 1 angstrom and
hey presto it works.
My major problem is finding a reference to this concept. Can you help?
I vaguely remember a paper which eliminated internal (water) cavities in
protein structures using just this method (in three dimensions). But I
can't find it, in my filing cabinet or in the bibliographic database
(although it is a difficult to search for).
I would be very grateful if anyone could help. I can pass on the macros if
anyone's interested.
cheers
Bob.
--
++++++++++++++++++++++++++++++ Bob MacCallum ++++++++++++++++++++++++++++++
+++++++++++++++ Biomolecular Structure and Modelling Group ++++++++++++++++
++++++++++++ Department of Biochemistry and Molecular Biology +++++++++++++
++++++++++++++++ University College London, WC1E 6BT, UK ++++++++++++++++++
