FMAP -2 not working
In ShelXL, the
FMAP -2 instruction will result in +ve and -ve peaks after refinement. This doesn’t work in olex2.refine, and the instruction will be automatically changed to
NEUT instruction not understood
olex2.refine does not seem to understand the
NEUT instruction. For ShelXL, the presence of this instruction will make it use the neutron SFAC information. For olex2.refine, it is necessary to include the SFAC lines explicitly with
GenDisp -n. Not a big deal, but the refinement will behave differently in the two refinement programs when only
NEUT is present. Once the neutron SFAC’s are present, the refinement will proceed similarly (if not identically) in the two programs.
EXTI in neutron refinements
The two values of a refined
EXTI are very different when comparing olex.refine and ShelXL.
Weighting Scheme and GooF for neutron refinement
The weighting schemes (and GooF values) are very different when comparing olex.refine and ShelXL