[phenixbb] NCS restraints with TLS

Pavel Afonine PAfonine at lbl.gov
Fri Sep 25 11:11:48 PDT 2009

Hi Joe,

> 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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