Scope of the AQUA programs

The AQUA program suite in this distribution calculates restraint violations from

Conversion scripts are available to convert DISGEO, X-PLOR, BIOSYM and DISMAN/DIANA restraint files to AQUA format. These scripts can also generate torsion angle restraint files, which are read by PROCHECK-NMR. User-defined conversion scripts can easily be linked into the master script.

Conversion from AQUA to X-PLOR, BIOSYM and DIANA format is now also available through the aq2x command.

Both "MR" and "non-MR" restraint files can be handled (MR is used here to indicate the restraint file structure currently employed by the PDB; the name was taken from the file name extension assigned by PDB).

Coordinates of pseudo-atoms are generated when necessary. Presently this is done by calculating the geometric average of the corresponding proton positions.

The output files contain a full listing of:

Facilities are available

The violations and numbers of restraints can also be visualized with PROCHECK-NMR.