Hi Hailiang,
Then, I think phenix.fmodel should consider only Uani in ANISOU line (since Biso in ATOM line can be just derived, or redudant).
correct, and this is exactly what I wrote in my previous reply. Here is copy-paste: """ all phenix.fmodel uses from input PDB file are: - CRYST1 record; - Coordinates, occupancies and scattering types from ATOM records; - ADPs defined in ANISOU records (if ANISOU records are available) or it takes isotropic equivalent from ATOM records. """
However, as I mentioned before, I set all Biso in ATOM lines to be 0 while keeping ANISOU line unchanged. Now I think the results should be identical, but numerically the output Fc is still different,
The results must be identical, it not, then I can't explain it without having more information.
Finally, if Biso is just derived from Uiso, how is the residual B (say after TLS refinement) considered?
The answers are here: http://journals.iucr.org/j/issues/2002/04/00/ks0128/index.html http://www.phenix-online.org/newsletter/ Pavel.