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25 Sep
2009
25 Sep
'09
6:11 p.m.
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. Pavel.