Subject: Atoms in Molecules code -- Recap

From: Kevin Gross <[email-masked]>
Date: Wed, 01 Nov 2000 16:29:49 -0500

Below is my original posting, followed by the responses.  Thanks to all
who responded.  I especially appreciate Jeff Saxe's help, as he sent me
his "cleaned up" AIMPAC code, which I got working on the i386 linux
platform with minimal effort.

Kevin Gross
[email-masked]
Department of Chemistry
Wright State University
Dayton, Ohio 45435
-----------------------------------
Hi all,

I've just started learning about Bader's Atoms in Molecules analysis of
wavefunctions and it looks quite interesting.  I would like to use his
freely available code, AIMPAC, but I am at a loss in getting it to run.
I
have access to an intel linux box.  The AIMPAC code I downloaded from
his
site did not come with a Makefile or even directions regarding the
compilation of the source code.  Being a novice at compiling programs, I
would sure appreciate guidance from someone who has gotten this code
working.

I did try searching the CCL archives, but couldn't find anything
relevant to
compiling AIMPAC.  I also came across some stuff regarding PROAIM.  Is
this
a different and/or better implementation of the Atoms in Molecules
analysis?
If so, where would I find this?

I will summarize my results.
-----------------------------------
RESPONSES
-----------------------------------
I have the AIMPAC code which I cleaned up a couple years ago, and I also
added code to allow you to create postscript output.  I have sent this
to about 10 different people around the world who requested it.  I have
Makefiles for everything.  However I have only run on an SGI, I do not
know if you will have problems running on a linux system.  You would
also likely have to change the 2 lines in the Makefile files which
contain the f77 command.  If you wish I can email all this to you.

Jeff
--
Jeffrey D. Saxe
BioNumerik Pharmaceuticals, Inc.
Suite 1250, 8122 Datapoint Dr., San Antonio, TX  78229
email [email-masked]   phone 210-614-1701 x225    fax 210-615-8030
-----------------------------------
Kevin-

Did you try www.chemistry.mcmaster.ca/aimpac?

Richard
-----------------------------------
I just compliled them with the fortran complier on my SGI O2.  I do not
know what fortran you will be using on your Linux box, but the command
on
my O2 is something like this:

f77 -o extreme extreme.for

This will produce an executable program, named extreme, from the fortran
code in extreme.for.  I do recall having to re-name the source code
files
>from Bader's site.  You might be using g77 under linux, rather than f77.

You might also want to investigate AIM2000.  It is a full gui
implementation of AIM that runs on pc's under windows.  The link for
getting this is also on Bader's web site.

Good Luck,
Steve
-----------------------------------