[phenixbb] B-factors

[Nathaniel Echols]

On Thu, Aug 5, 2010 at 7:53 AM, Hermella Woldemdihin <hermifi at yahoo.com>wrote:

> Where can I set B-factor for water in phenix.refine on the GUI version of
> phenix?
>

Do you mean resetting the B-factors for all waters, or the B-factor for new
solvent molecules when the water picking option is selected?  For the
latter, it is here:

Settings menu->Ordered solvent...->Initial B-factor value

(You may need to change the "user level" menu to "intermediate" or
"advanced" if you don't see that control at first.)

If you want to reset B-factors for existing waters, open Settings
menu->Model modifications->Modify ADPs, enter the selection for waters in
the first control ("resname HOH" is usually all you need), and enter a
suitable value in "Set isotropic B to:".

Of course in either case, by default phenix.refine will re-refine those
initial values.

-Nat
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