Category Archives: science

February 23, 2010
7:04 pm
by: louic

Compiling Aria2, CNS, procheck and aqua for NMR structure calculation

A quick guide to compiling ARIA 2.2, CNS 1.21, AQUA 3.2 and PROCHECK, under Ubuntu Karmic 9.10 (32-bit) If you use Gentoo linux, you can find aria under sci-chemistry (masked by ~x86). Procheck is in the science overlay (see the … Continue reading →

Posted in linux, nmr, science, ubuntu

January 22, 2010
1:32 pm
by: louic

Using procheck_nmr on a large number of structures

After a structure calculation with the aria 2.2 software I used aqua and procheck_nmr to assess the result. Although procheck_nmr worked fine on my 20 refined structures (in aria's refine directory), it ran into trouble with the 100 structures after … Continue reading →

Posted in nmr, science

August 7, 2009
4:42 pm
by: louic

Compiling and installing MolMol under Linux

The molmol software that is available from the website of ETH Zurich does not compile on Ubuntu Linux without some changes. It seems that it is no longer supported by ETH Zurich, but can be downloaded from several other websites … Continue reading →

Posted in linux, science, ubuntu

February 5, 2009
2:21 pm
by: louic

Drawing structures of organic molecules in (Gentoo) Linux

In gentoo portage, there are several programs to draw structures of organic molecules. The best one is gchempaint. Not in portage, but also very interesting is bkchem. A Gentoo ebuild is available, but needs to be installed from a portage … Continue reading →

Posted in gentoo, linux, science

January 30, 2009
3:32 pm
by: louic

Some xmgrace tips

Xmgrace is a very nice piece of software to create publication quality figures. Even better is that it stores your data and graph layout options as plain text (which is especially nice in combination with subversion or perl scripts). But … Continue reading →

Posted in linux, science

October 17, 2008
6:21 pm
by: louic

Draw a helical wheel plot from a pdb file

Many programs are available that draw helical wheels from a given peptide primary structure (sequence), assuming a perfect alpha helix. Sometimes it may be interesting to see what the helical-wheel plot of a non-ideal helix looks like. Because I could … Continue reading →

Posted in science