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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 > > -- *********************************************************************** * * * Dr. Martyn Winn * * * * STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. * * Tel: +44 1925 603455 E-mail: [log in to unmask] * * Fax: +44 1925 603825 Skype name: martyn.winn * * URL: http://www.ccp4.ac.uk/martyn/ * ***********************************************************************