Subject: Accessible surface areas (again)

From: [email-masked] (Stephen J. Cook)
Date: Fri, 11 Mar 94 17:05:07 -0500

Hi Everybody,

  A couple of days ago, I asked about programs to calculate accessible
surface areas. I received many responses (thanks!), most of which told me
to consult QCPE.

  However, owing to my own inexperience, I'm not sure whether Connolly
surfaces or their derivatives are actually what I want.  I want to calculate
the surface area available to a small molecule in a molecular sieve, which
is a microporous inorganic crystal.  Most of these crystals have cage
structures (e.g. sodalite cages) which could theoretically encapsulate a
small molecule.  However, the openings into these cages are not big enough
to admit any of these  molecules.  So...if the surface rendering algorithm
is naive, then the calculate surface area will be much higher than the
actual "accessible" area.

  Can anyone tell me if the surface area programs from QCPE or anyone else
will distinguish between these different kinds of surfaces?

Steve Cook

*********************************************************************
* Steve Cook                                [email-masked]   *
* Air Products and Chemicals, Inc.          Tel. (610) 481-2135     *
* 7201 Hamilton Blvd.                       FAX  (610) 481-2446     *
* Allentown, PA 18195                                               *
* USA                                                               *
*********************************************************************
*             Emacs - the choice of a GNU generation                *
*********************************************************************