On Thursday 13 May 2004 10:08 am, Stefano Ciurli wrote:
I also posed a question regarding the possibility to treat an imidazole ring as a rigid object, like Excurve is able to do. Any ideas? I am sure someone in the list working on biological samples and using feff has some nice input files for a histidine bound to a metal, with the file usable in a rigid body fit...
While this is certainly not (yet) automated in Artemis, there is certainly no reason that Ifeffit cannot be coerced into treating a histadine (or, indeed, and other structure) in this manner. delta_R for a path is represented by an arbitrary math expression and these math expressions can include any constraint that you, the user, can imagine. So, it is certainly within the capabilities of Artemis/Ifeffit to treat a group of paths in this manner. It's "no more than" a matter of doing some geometry and then writing the delta_R math expressions that solve those geometry problems. That may not be trivial, but it certainly isn't unfathomably difficult either. To borrow from the slogan of the perl programming language, "Ifeffit makes hard things possible." B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/