Growing and shrinking algorithm

Bob MacCallum bob at
Tue May 21 21:53:44 EST 1996


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.



++++++++++++++++++++++++++++++ Bob MacCallum ++++++++++++++++++++++++++++++
+++++++++++++++ Biomolecular Structure and Modelling Group ++++++++++++++++
++++++++++++ Department of Biochemistry and Molecular Biology +++++++++++++
++++++++++++++++ University College London, WC1E 6BT, UK ++++++++++++++++++

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