Re: [ccp4bb]: Another refmac/tlsanl TLS question

["M.D.Winn" <M.D.Winn@dl.ac.uk>]

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> On Friday 07 June 2002 15:21, Ethan Merritt wrote:
> > ***  For details on how to be removed from this list visit the  ***
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> >
> > Another thing I don't quite understand...
> 
> The light dawns.  I think I understand after all.
> Please correct me if I'm on the wrong track.
> 
> The Biso values in the refmac5 are the raw values refined 
> subsequent to the TLS model. They are independent of the
> displacements described by the TLS, which have not yet
> been applied (this was what I misunderstood originally).

Exactly. What I call "residual B factors".

> Tlsanl converts the Biso and the TLS parameters jointly 
> into a set of ADPs.  Yes that's what the documentation
> says, but somehow I had the idea originally that refmac
> had already combined them isotropically, and tlsanl was
> just correcting that to an anisotropic description.

TLSANL gives ANISOU which is U from TLS plus B added to diagonal.
By default, the B in the ATOM line is 1/3 trace of the ANISOU
line, but you can change this (ISOOUT keyword) - useful
for comparing contributions.

> My other question (about overlapping TLS groups) 
> still stands, however.

I don't see any problem with this in principle, but this wasn't
planned for, so not surprised that code barfs. Will check after 
my hols....

Martyn


> 
> 	thanks for any discussion,
> 
> 		Ethan
>