[buster-discuss] Anisotropic ADP only for selected atoms

[Giacomo CARLONI]

Dear Buster users,

I was wondering if there is a way to specify a subset of atoms to be refined with anisotropic ADP, while keeping the rest isotropic (1 TLS per chain).

I have a dataset at 2.0 A resolution with more than 30 Cadmium ions coming from the crystallization condition. The majority of them is not at full occupancy and often the best I can do is placing random waters nearby.  I would like to test if I can improve the situation by treating the metal ions anisotropically.

Thanks for your help,

Giacomo
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