[phenixbb] How should we estimate the "uncertainty" of the occupancy of an atom?
detBB at daletronrud.com
Thu Feb 12 13:33:41 PST 2015
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On 2/11/2015 10:08 PM, Pavel Afonine wrote:
>> How meaningful are the second derivative based estimates obtained
>> via full matrix inversion when the gradient is not 0 (i.e. when
>> not in the minimum)?
> I think this is one of the key questions to ask! Very good one!
But the whole point of phenix.refine is to give you a model where
the gradient is as close to zero as possible. Are you saying that
when you refine a model you end up with significant shifts, but don't
Of course, how fast the second derivatives change when you move
away from the optimum model is calculated with the third derivatives.
Now the fun really begins!
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