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.
Cheers
Nigel
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Nigel W. Moriarty
Building 91, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Email : NWMoriarty(a)LBL.gov
Web : CCI.LBL.gov
ORCID : orcid.org/0000-0001-8857-9464
