[phenixbb] large coordinate and map shift after simulated annealing
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Fri Jun 11 11:01:15 PDT 2010
> Thank you so much!
> What's the meaning of polar axis?
> For one structure, the space group is P1. For the other one, the space
> group is C2.
> Do they have polar axis?
C2 does, P1 is a special case: you can shift the entire structure by
any amount in any direction without changing the calculated amplitudes.
This paper explains it a little bit:
Mainly section 2.1.
(We should really post-process the models after Cartesian
simulated annealing to remove the arbitrary shifts...)
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