Solving Macromolecular Structures on Your Home Computer


Personal computers have now evolved to the point where they are fully capable of handling all of the computations needed to do macromolecular structural computing.  Gone are the days when processor power was a limiting factor.  Because both crystallography and NMR have a good free software ethic (at least for academic users), it is now easy for a student (or anyone) to install the needed unix-based software themselves.  If you have a PC, you can install GNU/Linux on it and then you have, instantly, a full-fledged unix machine.  If you have an Apple computer running OS X, you already have a unix machine and do not need to install an additional (or replacement) operating system.  You will however need to install X-windows and compilers, and some additional GNU and opensource (free) software to make it fully functional.

PC Users will need to do the following:

Mac Users will need to do the following:


1.  Either remove Windows (a good thing to be rid of) or partition your hard drive using a product such as Partition Magic that allows both to co-exist.

2.  Install GNU/Linux.  Here are a few useful websites.  I have had good luck with Ubuntu linux.  It is 100% free, very up to date, and I have compiled versions of all the crystallographic software without any problems.

3.  Install CCP4's binaries, use a Debian or rpm package, or compile it manually (it works "out of the box" with most linux distributions.)

4.  Register for CNS and install a Debian or rpm package, or compile it manually. for solving crystal or NMR structures.

5.  Install Mosflm if you will need to process X-ray images. (Also in CCP4).

6.  Install a molecular graphics program such as O or PyMol or coot (these also work in windows, with different executables).
1.  Upgrage to OS X, version 10.4.x.

2.  Install X-windows.


3.  Install Apple's free Developer Tools which includes a gcc 4.0 compiler.

4.  Install fink, a Debian-based unix package manager.  This in turn will allow you to install other useful things including the g77 3.4 Fortran compiler and potentially thousands of GNU and opensource software unix programs.

5.  Use fink to install crystallographic software according to these directions.


Once your computer is set up and ready to go, you now can solve a crystal structure!  Here is what to do.





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