[phenixbb] NCS restraints with TLS
PAfonine at lbl.gov
Fri Sep 25 11:11:48 PDT 2009
> I am using NCS restraints with TLS. It seems that the NCS B-factor
> restraints are applied to the overall B-factor, rather than just the
> non-TLS part. Is this correct?
the total B-factor is: Btotal = Btls + Bcrystal + Batoms. The
restraints, including NCS, are applied to Batoms only. The positive
definiteness constraint is applied to Btotal only, and not to individual
component of the above sum.
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