Hello,
It looks like there was a bug in how the "Calc value" was calculated so
we've changed that just now. And now it is calculated as follows:
For each item in a restraint the distance for the associated resonances
is calculated (there is some subtlety in this). For each model in the
structure the square root of the average of the -6 powers of the distances
for the items (call this A). Then the -1/3 power of the average over all
the models in the structure of the A for each model. Yes, it's
complicated (and hopefully Tim can explain the thinking behind this exact
way of doing it).
For those distances which are below the constraint lowerLimit or above the
constraint upperLimit, calculate the delta to the lowerLimit or
upperLimit. The "Value error" is the standard deviation of those deltas,
looping over all the models in the Structure.
Wayne
On Thu, 9 Aug 2012, Justin Lecher wrote:
> Hi,
>
> could you please describe shortly how the "Calc Value" and "Value error"
> in Structure:"Restraints and Violations" are determined?
>
> Thanks,
> justin
>
>
> --
> Justin Lecher
> Institute of Complex Systems
> ICS-6 Structural Biochemistry
> Research Centre Juelich
> 52425 Juelich, Germany
> phone: +49 2461 61 2117
>
>
>
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