Subject: CCL: Orient molecule

From: "Steve Bowlus" <chezbowlus)at(goldrush.com>
Date: Wed, 23 Jun 2004 20:42:27 -0700

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
will freeze a molecule in the new coordinates before output.

Thanks in advance for any pointers,
Steve