7 Nov
2011
7 Nov
'11
12:57 a.m.
Here is the situation, I have data to 2 A. I refined the model to 3 A first with S.A.
Is this really necessary in this case (refine against lower res data, then continue with the whole data set)? I can see why it may be good to do if you say have 0.7A resolution data set and you just solved a MR problem and have Rs~40%, then yes, getting some more or less good model using ~2A data is a good first step before jumping into modeling finer details using all data.
(use_lattice_symmetry=True, which is the default - I'm not sure why this is even optional).
To be able to prove that it is a good idea. Pavel