[phenixbb] phenix.superpose_pdbs_1.4

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Sat Feb 7 07:33:04 PST 2009

> The default unit cell and symmetry for the "fitted" model (the one 
> that was moved) is the unit cell and symmetry of the "fixed" pdb.  As 
> I am superimposing the same model from several space groups to study 
> the differences in packing, I need the "fitted" pdb to keep its own 
> unit cell and symmetry.  How might I do this?

Could you run the superposition "the other way around", i.e. instead
of fitting A to B fit B to A.

> When is the current default of altering the unit cell and symmetry of 
> the moving model useful?

In general, you cannot arbitrarily move a model with respect to the
crystallographic symmetry; you will get clashes due to symmetry.

If you fit B so that it is in the same place as A, and assuming A
has no clashes due to symmetry, then B should have no clashes, too.


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