Hello,
Thanks for the quick fix and the "short" description. Now the relation
between Amount + %Violation and Calc Value makes much more sense.
Thanks,
jsutin
On 09/08/12 17:40, Wayne Boucher wrote:
> 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
>>
>>
>>
--
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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