Re: [phenixbb] large coordinate and map shift after simulated annealing

Hi Fengyun,

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: http://cci.lbl.gov/~rwgk/my_papers/iucr/ba5051_reprint.pdf Mainly section 2.1. (We should really post-process the models after Cartesian simulated annealing to remove the arbitrary shifts...) Ralf