Re: [ccp4bb]: AMORE

["David J. Schuller" <schuller@uci.edu>]

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On Mon, 28 Feb 2000, Talal Gariani wrote:

> How is it possible to extract the matrices for the solutions found in a
> self rotation function, to apply them to the initial model, in order to
> obtain a complete model, before starting refinement procedures...?

it is not possible, since the self-rotation applies to the molecule in its
orientation in the crystal, not in the model.

you could look into something called a 'locked-rotation function'.  as i
understand it this will, for each orientation of the rotation function,
also apply the self-rotation and calculate a score for the new
orientation as well.

AMoRe now supports a locked rotation function, although no one has
to my knowledge used it successfully yet. it did not perform well on my
favorite test case.  if you want to try this see the AMoRe documentation.
search for "LOCK".

you can read about the locked rotation function: Tong and Rossman (1990),
Acta Cryst A46   and check out an MR package which implements it, GLRF.
(contact either b4w@cc.purdue.edu or tong@como.bio.columbia.edu)

cheers,

=======================================================================
It is characteristic of thoughtful people that they don't understand some
things that to others are as plain as a pikestaff.  -  A. G. Cairns-Smith
=======================================================================
                        David J. Schuller
                        modern man in a post-modern world
                        University of California-Irvine
                        schuller@uci.edu