[phenixbb] Default anisotropic B-factor refinement in phenix.refine?
pafonine at lbl.gov
Mon Jul 2 10:37:54 PDT 2012
> But in this case after the second run of phenix.refine i will lose the
> TLS contribution and the anisoU lines (?).
yes, you will loose them! This is why if you started using TLS you
should use it from that point on, or you should realize that if you
stopped using TLS the information about it will be lost.
> How am I supposed to continue with TLS then
Just make sure that "tls" is included in "strategy" (if you are using
the command line; note your original choice will be preserved in the
.def file) or you have tls box checked in the GUI.
> Or you mean that i can do the 2 consecutive runs (with and without
> TLS) in the end of the refinement?
The example with two consecutive refinements in my previous email was
obviously meant to illustrate phenix.refine default behavior in that
specific case; and this is not how you should run refinement.
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