Subject: CCL: Orient molecule

From: Masahiko Suenaga <alohascc^at^mbox.nc.kyushu-u.ac.jp>
Date: Fri, 25 Jun 2004 18:10:09 +0900

Dear Bowlus,

Facio 8.3.1 can do this.

Please visit Facio's web site.
http://hb6.seikyou.ne.jp/home/zzzfelis/Facio.html

Best regards,

Masahiko Suenaga, Ph.D.
Department of Chemistry,
Faculty of Sciences,
Kyushu University, Japan.

*********************************************
-----Original Message-----
I am frantically searching for a simple piece 
of code that will allow me to:

Read a standard file (mol, pdb, Sybyl ...)
select an atom to put at the Cartesian origin
select an atom to put on the X axis
select an atom to put in the XY plane
Do a rigid rotation
Do sequential rigid rotations about Cartesian axes
Freeze the molecule in the new orientation
Output the NEW, transformed coordinates.

This is equivalent to the Sybyl "orient" command, 
plus rigid rotations, plus
"Freeze molecule". But I have not found a free (or even cheap) 
package that $B!! (Bwill freeze a molecule in the new coordinates 
before output.

Thanks in advance for any pointers,
Steve