[phenixbb] questions/problems with tls_as_xyz routines
David A Case
david.case at rutgers.edu
Mon Apr 11 06:49:11 PDT 2016
On Mon, Apr 11, 2016, David Case wrote:
> c. I then computed ADP's from the ensemble, using tools from cpptraj
> in Amber, (or our own codes, which give the same results). But
> the extracted isotropic B factors (and the anisotropic
> components) are much larger than the input ones. So, the ensemble is
> giving me what I expected: a sampling of structures whose fluctuations
aarghh: "ensemble is *not* giving me..."
> arise from the input TLS matrices.
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