AQUA analysis tools
Using qsumm to summarize restraint violations
The 'qsumm' command produces a summary file containing:
- average and r.m.s.d. violation values;
- number of (violated) restraints;
- sorted lists of first "N" largest violations.
Tables are produced per model and overall.
The command syntax is as follows:
qsumm VIOLATIONS_FILE COUNTS_FILE [MAX_LINES] [ > OUTPUT_FILE]
- VIOLATIONS_FILE is the '.?rv' file produced by
- COUNTS_FILE is the '.?rc' file produced by
'aqpc'. (See 'qhelp aqpc'.)
- The default for MAX_LINES, the number of lines shown in the list
of largest violations, is 3.
Note that the 'aqpc' script automatically executes
'qsumm' at the end of the calculation, producing files with
extension '.?sm'. (See 'qhelp aqpc'.)
Continuing the example given in 'qhelp aqpc' the command would look like:
qsumm myprot.nrv myprot.nrc 10 > myprot.nsm-new
which lists the first 10 largest violations in the new summary file.