On Monday 09 August 2010, Tim Gruene wrote:
> Dear Rex,
>
> I am not sure what exactly you are looking for, but why don't you start with
> the
> Refmac documentation? Item 3 probably corresponds to a single TLS group in
> refmac.
That is not quite correct.
An overall anisotropic B term is applied equally to all atoms in the
structure. If the atoms are otherwise described isotropically, this
will turn them all into identically shaped ellipsoids instead.
A single TLS group, on the other hand, describes a position-dependent
anisotropic model. Every atom in the structure will get a _different_
ellipsoidal shape, where the shape is a function of its x/y/z coords.
Ethan
>
> Or maybe you could specify what you mean by "the use of [...] in ccp4".
>
> Cheers, Tim
>
> On Mon, Aug 09, 2010 at 02:26:12PM +0100, Rex Palmer wrote:
> > Can anyone supply information on the use of the following in ccp4:
> >
> > 1. Bulk-solvent correction
> >
> > 2. Refinement of individual isotropic B-factors
> >
> > 3. Refinement of an anisotropic overall thermal parameter
> >
> > Rex Palmer
> > Birkbeck College, London
>
>
