Subject: Volume calculation for small molecules

From: [email-masked] (Pablo Vitoria)
Date: Wed, 24 Apr 1996 19:29:47 +0000

Does someone know (or has) a program to calculate the volume of small
molecules using as input atomic coordinates, e.g. from CSD data?
I'd prefer versions for Mac or PC, although any information about programs
for other systems is welcome.

Thank you very much for any help

Pablo Vitoria

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Pablo Vitoria Garcia
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
Phone: +34 4 4647700 Ext. 2450
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From: Craig Taverner <[email-masked]>
Date: Thu, 25 Apr 1996 18:46:58 +0200 (GMT+0200)

> for other systems is welcome.

Steric (ftp://hobbes.gh.wits.ac.za/pub/steric/) has a very simple monte 
carlo volume calculation for any size molecules and can read a variety of 
formats (that babel can convert CSD data to).  It is primarily for Unix 
platforms, but a DOS port is available.

Cheers, Craig

"Imagine if every Thursday your shoes exploded if you tied them the
 usual way.  This happens to us all the time with computers, and nobody
 thinks of complaining."
                -- Jeff Raskin, interviewed in Doctor Dobb's Journal

Craig Taverner
Structural Chemistry, University of the Witwatersrand, South Africa
tel:   +27-11-716-2290                fax: +27-11-716-3826
email: [email-masked]
www:   http://www.gh.wits.ac.za/craig