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Re: [Jmol-users] Blank temperatures + ANISOU generate spurious temperature values
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From: <m0...@ya...> - 2026-05-30 17:49:29
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Yes, Bob, what you have done in 16.4.3 seems a good solution. Thanks!Also, FirstGlance now (i) determines which chain (and sequence-identical chains) have ConSurf conservation grades, and then (ii) zeros temperature values for all other atoms, which also takes care of the problem.
Thanks for explaining how ANISOU generates temperature values.
-Eric
On Saturday, May 30, 2026 at 12:01:06 AM EDT, Robert Hanson <ha...@st...> wrote:
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.
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 |
