James Holton has software for calculating molecule transform images. Check out http://bl831.als.lbl.gov/~jamesh/nearBragg/. The program doesn't read PDB format coordinates, just lists of three numbers.
Dale Tronrud On 01/06/12 09:44, Jacob Keller wrote: > Actually, as a way to make this type of figure, I think there are > programs which output simulated diffraction images, so perhaps I could > just input a .pdb file with some really huge (fake) cell parameters > (10,000 Ang?), and then the resulting spots would be really close > together and approximate the continuous molecular transform. I think > this would amount to the same thing as the molecular transform of the > model itself--am I right? > > Does anyone know which software outputs simulated diffraction images? > > Jacob > > On Fri, Jan 6, 2012 at 10:25 AM, Jacob Keller > <j-kell...@fsm.northwestern.edu> wrote: >> Dear Crystallographers, >> >> has anyone come across a figure showing a normal diffraction image, >> and then next to it the equivalent molecular transform, perhaps with >> one image as phases and one as amplitudes? Seems like it would be a >> very instructional slide to have to explain how crystallography works >> (I know about Kevin Cowtan's ducks and cats--I was looking for >> approximately the same but from protein or NA molecules.) I don't >> think I have ever seen an actual molecular transform of a protein or >> NA molecule. >> >> All the best, >> >> Jacob >> >> -- >> ******************************************* >> Jacob Pearson Keller >> Northwestern University >> Medical Scientist Training Program >> email: j-kell...@northwestern.edu >> ******************************************* > > >
