superimposing molecules

M. L. Dodson bdodson at BEOWULF.UTMB.EDU
Tue Jun 4 09:34:28 EST 1996


Hi,
Your email address give below bounced.  Enclosed is my email to you.
MLD

> From bdodson Tue Jun  4 09:21:21 1996
> To: wellsc at river.it.gvsu.edu
> Subject: Re: superimposing molecules
> 
> How about a discussion on the mailing list.  Or at least a posting
> of the algorithm or a reference to the literature.
> 
> M. L. Dodson
> 
> [background deleted]
> 
> > 
> > 
> > I would point out that an iterative method is not necessary, and in
> > fact is wasteful of computing time.  A method which has been known in
> > robotics for at least ten years uses the singular value decomposition
> > of a 3 by 3 matrix to yield a closed form (rather than iterative)
> > procedure.  Since the matrix involved is 3 by 3, the computation is
> > easy.  The most expensive part is a matrix multiplication (3 by n
> > times n by 3, with n the number of atoms).
> > 
> > I will be happy to discuss the method via e-mail -- note my correct
> > e-mail address below:
> > 
> > wellsc at river.it.gvsu.edu
> > 
> > 
> 


--
M. L. Dodson                                bdodson at scms.utmb.edu
409-772-2178                                FAX: 409-772-1790



More information about the Molmodel mailing list