VMD-L Mailing List

From: Charles Schwieters (schwitrs_at_cbel.cit.nih.gov)
Date: Tue Mar 30 1999 - 15:57:19 CST

Hello,

  I would like to do the following:

-load two molecules.
-fix one molecule and move the other relative to it.
-write out the new positions.

Now, atom positions are not affected by the molecular transformations,
so I'd like to apply the transformations to calculate updated
positions (which I'll then write out). I've found in the source that
the transformation matrix is formed by
 // This is composed of these operations (applied as R to L):
 // TM = GlobalTrans * Scale * Rotation * CenterTrans
However, this doesn't seem to be exactly what I want- for instance, I
don't think I want to scale the atomic positions.

Would anyone have a suggestion on how generate modified atomic
positions from the transformation matrices and the (static) atomic
positions?

Thanks,
Charles 

-- 
Charles Schwieters     email: Charles.Schwieters_at_nih.gov
		       www:   http://www.hec.utah.edu/~schwitrs
phone: (301) 402-4914  FAX:   (301) 402-2867