[phenixbb] Something that came up on the CCP4 list...
pafonine at lbl.gov
Thu Sep 16 13:54:24 PDT 2010
> Just for the record I've had it make a big difference a number of
> times as well with both refmac & shelx. I was under the impression
> that phenix.refine was "cleverly" allowing me to use that trick by
> just starring the add riding hydrogens in the def file however it
> seems not - something worth knowing!
if you mean
refine = individual *riding
then this is just tells "how to refine hydrogen atoms if present" and
not to actually "add and refine".
There is no way to build the template of parameters dynamically based on
current inputs. So there will always be a bunch of parameters in your
automatically generated parameter file that do not actually apply to
your particular refinement run. For example, if you do not have H atoms
in input PDB file then the whole block of parameters
will not make any different in your refinement run regardless whatever
you specify there.
Sorry for confusion.
More information about the phenixbb