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Crystallography on Ubuntu

Ubuntu is very user-friendly as well as competent to support the needs of crystallographers. Compilers such as gcc and g77 are freely available from the Ubuntu repository, as are all of the ancillary programs and libraries required to run both open-source and commercial crystallographic packages. I have not found any crystallography program that will not function on Ubuntu.

CCP4-6.1.0 on Ubuntu Ibex

Specific description on getting CCP4-6.1.0 on Ubuntu Ibex, including imosflm, working.

Installing Pre-Compiled Debian Packages

You can install any other Debian package in exactly the way I described under Scientific Computing on Ubuntu#Manual Installs.

My Unofficial Package Collection

Just return to my unofficial package collection, and download and install what you need. Realize that you must, prior to doing so, adhere to all license requirements and restrictions. These are my personal academic copies, and they are not official distributed binaries. They are for my convenience and that of my professional colleagues who have already legally registered to use the softaware and are legally entitled to use it, with the hope of easing the burden of system administration.

Configuration and Setup of Environment

For the sake of being neat, I try to put all my crystallography programs in the directory

/usr/local/xtal

Here is what my directory listing looks like

Contents of /usr/local/xtal

% ls -1F /usr/local/xtal

DTREK93/
HKL2000/
XtalView/
bin/
ccp4@
ccp4-6.0.1/
ccp4-onlylibs-dev/
ccp4mg/
cctbx/
cns_solve_1.1/
coot@
coot-0.1.2/
curves/
eden/
mosflm626/
ono/
phenix-1.24.1b/
pymol@
pymol-0.99rc6/
shelx/
shelx97/
src/
usf/

A global crystallography environment setup file

Bourne-like shells

I then have bash and zsh system configuration files source all the environment stuff at once like this:

I have a file called /usr/local/xtal/bin/init.sh

if [[ -f /usr/local/xtal/bin/init.sh ]]; then
    source /usr/local/xtal/bin/init.sh
fi

ZSH anyone?

Try the z-shell. I have setup scripts that are completely pre-configured. I made this for OS X but I've set it up so it works on Linux as well (at least it does on my Ubuntu installation).

C-like shells

Similarly, tcsh needs to source /usr/local/xtal/bin/init.csh

Also

I also make a symbolic link:

sudo ln -s /usr/local/xtal  /xtal

for convenience.

COOT

Some specifics on installing COOT on Ubuntu

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