Hi Pavel,
you should add to the explanation what /==1 and !=1 are, as the majority
of people don't know.
/
== : equal
!= : not equal
Maia
/
/
Pavel Afonine wrote:
Hi Regina,
this subject was discussed on PHENIX bulletin board some time ago:
http://www.phenix-online.org/pipermail/phenixbb/2009-December/003074.html
I think this answers your question; please let me know otherwise.
Also, I'm not sure what you mean by "(except that refinement will fail
if the special position atoms are not a separate group in
refinement)". If something fails in phenix.refine then I would to know
about it so I (or someone else) can fix it asap. We can discuss it
off-list.
Pavel.
On 3/23/10 1:37 PM, Regina Kettering wrote:
Hello all.
I have a refinement that includes atoms at special positions, am
unsure how to delineate them in CCP4 vs. PHENIX programs. According
to the information, for CCP4 you can reduce the occupancy by the
appropriate amount, depending on the axis (2-fold to 0.5, 3-fold to
0.33, etc). However, I have not been able to determine whether
PHENIX uses this same convention (except that refinement will fail if
the special position atoms are not a separate group in refinement).
My refinement uses PHENIX TLS, so I would rather continue using PHENIX.
Thanks in advance.
Regina Kettering
