back  AQUA analysis tools

Using qanal to inspect restraint violations

Written by Kris Boulez

'Aquanal' (alias 'qanal') is a Perl script which lets you analyze the '.?rv' files which are the output of Aqua. These '.?rv' files do contain a lot of information, but are rather big, certainly when there are a lot of distance restraints and more than one structure is analyzed. To be able to analyze this huge amount of data I wrote 'aquanal'. This script can only be used if Perl5 is installed on your computer, cf. 'qhelp perl'.

The command syntax is as follows:

where VIOLATIONS_FILE is the '.?rv' file produced by 'aqpc'.

For the moment the program can generate the following lists :

Each of these lists can be printed on the screen or saved to a file. If there is a certain type of list you would like to see added, drop me a line.

If there are questions, suggestions for new analysises, ideas for enhancements, ... mail them to

P.S. If I find time (which might not be the first months) I plan to write a graphical shell around 'aquanal'.