Ian, Non-exhaustive list of programs able to convert anisotropic thermal parameters to isotropic ones
- GRETEP (very easy one-click conversion, imports cif files http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/gretep.zip) - bijcalc from the GSAS suite (easy to use via EXPGUI which can import cif files) - Mercury (imports cir, shelx, pdb formats; displays Ueq's calculated from Uij's; http://www.ccdc.cam.ac.uk/products/mercury/) - Cryscon (shareware, all kinds of transformations) http://www.shapesoftware.com/#anchor_cryscon Max -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Sent: Monday, 24 September 2007 5:06 PM To: [email protected] Subject: Convert anisotropic to isotropic thermal displacement Hi All, I am looking for a small program to allow me to convert anisotropic thermal parameters to an equivalent isotropic value. Can anyone send me such a program (or at least point me to the location of one). Cheers o----------------------oo0oo---------------------------o Ian Madsen Team Leader - Diffraction Science CSIRO Minerals Box 312 Clayton South 3169 Victoria AUSTRALIA Phone +61 3 9545 8785 direct +61 3 9545 8500 switch +61 (0) 417 554 935 mobile FAX +61 3 9562 8919 Email [EMAIL PROTECTED] o----------------------oo0oo---------------------------o
