Subject: Geometric enclosures

From: [email-masked] (Jack Smith)
Date: Fri, 19 Jan 1996 14:09:16 -0400

I'm looking for a program/subroutine/code segment that can generate the
defining elements (dimensions) of a specified 3D geometric object (cube,
rectangular box, parallelpiped, sphere, ellipsoid, cylinder, cone, etc.)
that encloses a molecular structure of given cartesion coordinates using
VdW contacts and/or a specified probe radius.  The origin and orientation
of the geometric shape would correspond to the molecular COM and principle
axes.  It would be preferable if the program also did the COM/PM analysis.

  I'd be interested to know if any commercial programs did this, but I need
source code (C or FORTRAN) for another program.

- Jack

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  JACK A. SMITH                 ||
  Union Carbide Corp.           ||  Phone:    (304) 747-5797
  Catalyst Skill Center         ||  FAX:      (304) 747-5571
  P.O. Box 8361                 ||
  S. Charleston, WV  25303      ||  Internet: [email-masked]
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