X-Ray Crystallography software for Mac

Discussion in 'Apple, Inc and Tech Industry' started by Maccho, Apr 15, 2010.

  1. Maccho macrumors member

    Dec 21, 2008
    Hi All,

    I'm searching for an X-ray crystallography software to solve crystal structures from diffraction data obtained via an x-ray diffractometer or a synchrotron.

    This is for organometallic chemical structures, previously i have been using XSeed for pc's, but i cant find a Mac version of this software.

    Can anyone recommend the best crystallography software for Mac OS X snow leopard?

    Thanks a heap (and yes i have checked the apple website, theres just too many options, which is the best)

    all the best
  2. peterdevries macrumors 68040


    Feb 22, 2008
    Amsterdam, The Netherlands

    This the the wrong place to look for such software. You will have better luck with dedicated research groups. I worked at the Max Planck Institue for Biohysics in Frankfurt, where Hartmut Michel received a Nobel Prize for resolving the crystal structure of ATPase. I remember them working with OS 9 at the time, so they might still be on Macs now.
  3. miles01110 macrumors Core


    Jul 24, 2006
    The Ivory Tower (I'm not coming down)
    Honestly if you can't answer this question for yourself or consult with your colleagues about which software solution works with the equipment you have available, I question whether or not this is a serious post.
  4. MisterMe macrumors G4


    Jul 17, 2002
    Developers of professional scientific software are not competing with each other. All of the linked applications can be assumed to be good. Assuming that you are serious:
    • Check the feature list of each application.
    • Select the one whose features best fits your needs.
  5. danielcox macrumors member

    Apr 19, 2010
    Most OS X compatible scientific or mathematical software I use is designed for UNIX systems - check out the litany of stuff that is UNIX compatible and platform independent.
  6. WildCowboy Administrator/Editor


    Staff Member

    Jan 20, 2005
    *LTD* gave you some very good resources. Bill Scott's "Crystallography on OS X" pages have been around for quite awhile and offer a very thorough explanation of how to set things up on the Mac.

    As noted by others, most of what you'll find is Unix-based and takes advantage of X11 windowing. Fink is also a useful package manager to assist with installing everything you need. It's really only been since Apple's switch to Intel in 2006 that it's been relatively easy to move these Unix apps onto the Mac, and more and more are making the transition.

    My experience is with protein crystallography, and thus made extensive use of CCP4 and CNS for solution and things like Coot and PyMOL for modeling and visualization. I've used HKL on Unix plenty, and HKL-2000 works on OS X, but I don't have experience with how it runs there.

    I don't have experience with small molecule crystallography, however, and there may be other good apps that I'm not familiar with that can handle direct methods phasing and other tasks for the smaller solutions.

    There are a lot of apps out there and a lot of them are very specialized. It's probably a good idea to check with some of the people you're working with to see what they use for a given project. OS X is pretty popular with structure groups, and they frequently have resources in place to easily deliver what you need to your computer.

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