Folks

I have added a parameter that may be of interest to many of you. The parameter points to a directory of restraints files that can be loaded for any Phenix job.

The environmental variable MMTBX_CCP4_MONOMER_LIB can, as before, be set to point to a complete restraints library. However, if you want to add just restraints to a few entities you can now use

 restraints_library.user_supplied.path=<dir>

on the command line or in the GUI. The directory can be flat or similar to the MonLib/GeoStd. The files must also be named for the entity so either

ABC.cif

a/ABC.cif

data_ABC.cif

a/data_ABC.cif

Because Phenix only looks for restraints if it has not seen it before, the default order is to load the files in the directory before the distributed files. This can be changed using

restraints_library.user_supplied.action=post

The default is "pre". The command line is always loaded first – therefore has precedence.