My question is: Since I am already using the constraints, therefore
somewhat imposing "my solution" on the structure, can I add more
complexity to the refinement, using the results of ab initio calculations,
and say that this is real?
As you probably know already, too much is too much...
"Too m
Dear Rietvelders,
I am working on a structure of a ferric sulfate, with triclinic symmetry and 50 atoms
in the unit cell. We have both X-ray synchrotron and neutron data. At the moment, I am
using constraints to keep the O-H bond distances and H-O-H angles within reasonable
range.
One of the m
