Re: [Jmol-users] Blank temperatures + ANISOU generate spurious temperature values

[Robert H. <ha...@st...>]

 Eric, ask the folks at consurf to remove the ANISOU records. By co-opting
the isotropic b-factor, they have destroyed the anisotropic parameters
anyway, because that number is the isotropic b-factor. Without that number
-- just for some values now -- Jmol approximates the isotropic b-factor
from the anisotropic parameters. But according to Google AI, this is not
reliable, because during refinement, the temperature factor (B_iso) and the
anisotropic parameters can get out of sync.

[image: image.png]

So we have two problems:

1) Jmol uses the consurf values for "temperatures" when they are there.
2) Jmol approximates the B_iso value from the ANISOU records as best it can
when the b-factor is not there.

Jmol 16.4.3 is reading the REMARK 998 line, and when that has "ConSurf" in
it, it foregos approximating B_iso values.

Eric, does this solve your problem?

Bob