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
