Showing posts with label crystallography. Show all posts
Showing posts with label crystallography. Show all posts

24 June 2013

461. Briefly: setting up SHELX on linux (crystallography)

Nothing difficult, but putting up instructions won't hurt anyone.

SHELX is THE crystal structure refinement software. I'm not a crystallographer, but it never hurts familiarising yourself with the tools of  your collaborators.

Register using this page (if you're an academic user):
To find the answer to the xtal question, use google.

You'll then receive an email with a password. Now go to
where you'll find instructions.

Download all the files:

Several of my files became corrupted the first time I downloaded them for some reason: anode.bz2, shelx[cde].bz2, shredcif.bz2.

I'm presuming that you're downloading the files to ~/Downloads

Here are the 'good' md5sums:
219183542ada47a17e5528bf217f9261 anode.bz2 61335e6b9cf2e654242db80822f32681 ciftab.bz2 918fe0a04e59589938a81a93d8e3eaff shelxc.bz2 e65580af087989aa4958eb53dcd8a473 shelxd.bz2 bc5cad6e4129fa61bbde49207cd4d244 shelxe.bz2 5390146a4b516425fb7b326533443ba7 shelxl.bz2 95617863be917743df55bd94509504fb shelxs.bz2

While you're at it, download the testdata from,,,,

sudo apt-get install bunzip2 xargs
mkdir ~/tmp/shelx-2013 -p
cd ~/Downloads
cp shredcif.bz2 shelxe.bz2 shelxd.bz2 shelxc.bz2 ciftab.bz2 anode.bz2 shelxl.bz2 shelxs.bz2 ~/tmp/shelx-2013
cd ~/tmp/shelx-2013/
ls *.bz2|xargs -I {} bunzip2 {}
chmod +x *
sudo cp * /usr/local/bin

If you downloaded the test data:

mkdir ~/tmp/shelx_examples
cd ~/Downloads
cp ~/tmp/shelx_examples
cd ~/shelx_examples
ls *.zip |xargs -I {} unzip {}

And you're done. Now, learning how to use SHELX, and how to use it properly, is a different matter on which I am not qualified to write.

21 June 2013

460. Briefly: Crystallography software: CCSD Mercury

The Cambridge Crystallographic Data Centre (CCDC)/Crystal Structure Database (CSD) has a free structure viewer called Mercury. Downloading and installing it is pretty straightforward, but still makes for a reasonable post.

To install
Go to and click on Mercury. It'll take you to a license agreement page, Click accept to continue. Note that it won't work if you are blocking cookies.

Download Mecury 3.1 for Linux, and the 3.1.1 patch for linux. I'll presume that you downloaded the files to ~/Downloads.

cd ~/Downloads
chmod +x

Finally, create a file called
[Desktop Entry] Name=Mercury GenericName=CCDC Mercury Comment=Visualization of crystal structures Exec=/home/verahill/.Mercury_3.1/bin/mercury Icon=/home/verahill/.Mercury_3.1/icons/mercury_48x48.png Terminal=false Type=Application Categories=Science Version=3.1
Update to 3.1.1
cd ~/Downloads
chmod +x

And you are done! Note that you will want to have working OpenGL for this to look ok.