Using qconvert to convert restraint files

The qconvert script converts a restraints file to AQUA format, and simultaneously splits the file into NOE, hydrogen bond, disulphide, generic distance and torsion angle components. The script attempts to determine file type and data types from the file contents. Several options can be set to guide the data interpretation. See Restraint conversion on how to handle when the conversion or splitting fails.

The command syntax is as follows:

    qconvert  [options]  RESTRAINT_FILE  [RESTRAINT_TYPE]

The options (can be given in any order) are:

   [-r RESTRAINT_PREFIX]   [-od OUTPUT_DIR]  [-l]  [-fatal]  [-simple]
   [-t FILE_TYPE]  [-mr|-nomr]  [-i]  [-nosplit]  [-h VALUE]  [-f]  [-c VALUE]


The last 5 options are normally not set. The -t option can be used if the script can not determine the file type correctly. See Restraint conversion for more details on problem handling.

Typing 'qconvert' without arguments will give a usage summary.


If restraints reside in different files, the user should take care to give all converted files the same "restraint prefix" if the analysis is to take into account all data.

Example 1

If we have two restraint files called 'mynoes.tbl' and 'mytor.tbl', conversion can be accomplished by:

    qconvert  mynoes.tbl
    qconvert  -r  mynoes  mytor.tbl

giving converted files 'mynoes.noe' and 'mynoes.tor'. Since this particular "restraint prefix" is rather confusing, a better alternative is something like:

    qconvert  -r  mydata  mynoes.tbl
    qconvert  -r  mydata  mytor.tbl

giving converted files 'mydata.noe' and 'mydata.tor'. Note: the extension '.tbl' does not have any special meaning for Aqua. Any extension, or no extension at all, may be used for the original restraint file.

Example 2

To enforce qconvert to recognize a DIANA file, and to show all output, give the command in this form:

    qconvert  -t  4  -l  mynoes.tbl