Subject: molecular volume

From: "Peter Comba" <[email-masked]>
Date: Sat, 1 Feb 1997 12:54:19 CET

Dear CCLers

Attached are the very helpful answers for my recent question on
programs for the calculation of molecular volumes from (computed)
coordinates. Thanks for your help.

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From:          Andrew Rohl <[email-masked]>
I have a mac program that calculates molecular volumes very quickly on
a PowerMac.  See JCS Dalton Trans, 1991, 3419 for a description.  I
can send you a copy if you like.  It is written in C if you are
interested in the source.
 Andrew
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 From:          david de corte<[email-masked]>
Dear Prof. Comba, 
There exists a program which calculates the volume starting from the
coordinates... It is a small FORTRAN-program called SPACEFILL...This
program is included in the MD-package called TINKER which can be
freely downloaded from http://dasher.wustl.edu/tinker/ Other ways to
calculate volumes include Density Funcional programs which calculate
the electron density ..thereafter programs like Cerius2.1 or Molekel
make it possible to calculate the volume of your molecule. I hope this
information will help you further. Kind regards, David
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From:          TOPPER ROBERT<[email-masked]> 
Again, the Molecular Monte Carlo Home Page holds
the answer! If you look at
http://www.cooper.edu/engineering/chemechem/monte.html under "Software
and Numerical Tools for the Discriminating Monte Carlo Practitioner"
you will find a link to STERIC, a program which calulates a number of
steric parameters including molecular volumes. The link takes you to
ftp://hobbes.gh.wits.ac.za/pub/steric/ STERIC was contributed by Brian
Craig Taverner. 
Best, robert
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From:         [email-masked] 
SAVOL2 is what you should be using. It is
available from Robert Pearlman. 
[email-masked] Yvonne
Martin, Senior Project Leader
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From:    [email-masked] (Davide Proserpio) 
Dear Peter 
try tolook at this page : 
http://www.gh.wits.ac.za/craig/ and
http://hobbes.gh.wits.ac.za/craig/steric/ you will find information
about STERIC a nice program by Craig Taverner You can also contact 
[email-masked] (Larry Dodd) about his program :
 "Analytical treatment of the volume and surface area of molecules
 formed by an arbitrary collection of unequal spheres intersected by
 planes" L.R. Dodd and D.N. Theodorou MOLECULAR PHYSICS, Volume 72,
 Number 6, 20 April 1991, 1313-1345.
The program is in Fortran.  A typical input file contains lines of
     2.247950838  -1.236565749   3.658056690    1.931050
     ^^^^^^^^^^^  ^^^^^^^^^^^^   ^^^^^^^^^^^    ^^^^^^^^
     |            |              |              |
     |            |              |              |
     x coord      y coord        z coord        radius
I hope this helps
regards from Milano  (from the same group of Angelo Sironi)
 Davide
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From:          John Waite<[email-masked]>
 Dear Peter,
 Ask Larry dodd for a copy of his MOLVOL, fortran code:
    [email-masked]
 Good luck,
     John
----------------------------------------------------------------------
From:          "P.Bladon"<[email-masked]> 
Yes I have a fortran routine that will do
this. You would probably need to do some work to put it into/link it
another program. Mail be back for more details. 
Peter Bladon

**********************************************************************
Prof Peter Comba
Anorganisch-Chemisches Institut
Universitaet Heidelberg
Im Neuenheimer Feld 270
69120 Heidelberg
Germany

phone    ++49 6221 54 8453
fax      ++49 6221 54 6617
e-mail   [email-masked]