In the latest versions of refmac, it has a default selection of TLS
groups so that you don't need to create a TLSIN file. I believe this
default selection includes waters in the first hydration shell. You
should be able to override this with an explicit selection in TLSIN.
Cheers
Martyn
On Thu, 2009-08-27 at 09:37 -0700, Ethan Merritt wrote:
> On Thursday 27 August 2009, Elad Binshtien wrote:
> > Dear all,
> > I run refmac5 on TLS & restrained refinement mode. my pdb input file contain anisotropic temp for the amino acid and isotropic temp for the cofactors and water. The refinement parameters is set on mixed isotropic/ anisotropic temp and in TLS parameters the check box add TLS contribution is marked.
>
> But in your definition of TLS groups (the *.tls input file)
> do you list the water residues as belonging to one of the TLS groups?
> If so, don't do that.
>
> Ethan
>
>
> > In the pdb output the cofactor stay with isotropic temp BUT the water get anisotropic temp.
> > How can i leave the water with the isotropic tepm
> > (i work on win version)
> >
> > thanks Elad
> >
> >
> >
> > Elad Binshtein
> > Ph.D student
> > Department of Life Science
> > Ben Gurion University of the Negev
> > Ph: 972-8-6461325
> >
--
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* Dr. Martyn Winn *
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