Subject: Chemistry modules in IRIS Explorer

From: JEREMY WALTON <[email-masked]>
Date: 22 Apr 94 11:26:00 WET

>> 	How can I find out about what tools are available                 
>> using Exploerer for interfacing with Ab Initio and Semiempirical
>> Programs.  I have some "maps" which allow me to place molecules
>> on screen and rotate them, and I have a mopac interface which I
>> have not yet tried yet (I don't have mopac).  I would like
>> to (a) build Z-matrices or Coordinates for a molecule on screen
>>    (b) Look at Molecular Orbitals (From Gaussian and Columbus)

Hi Chuck,

IRIS Explorer 2.2 contains a number of modules in the EyeChem suite from Omer
Casher and his colleagues which may help here.  IRIS Explorer 2.2 is currently
shipping from SGI, as part of IRIX 5.2.  More specifically, here's part of
the man page on EyeG92:

          This module reads the the data of a Gaussian  92  log  file,
          determines  the number of iterations, and builds a Chemistry
          Pyramid of  the  selected  iteration.  The  connectivity  is
          determined  by  a vdw radius test. This module also animates
          the iterations, useful for  studying  the  progress  of  the
          calculation.

Regarding the Z-matrix module, I don't know of one, but I don't think it'd be
too hard to create one.  Please contact me direct to discuss this further.

Cheers,

Jeremy

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|  Jeremy Walton                                   [email-masked]     |
|  The Numerical Algorithms Group Ltd, Oxford, UK  [email-masked]           |
|                                                  Tel: +44 865 511245         |
|                                                  Fax: +44 865 310139         |
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