[gmx-users] g_clustsize

[David van der Spoel]

On 06/07/15 06:05, V.V.Chaban wrote:
> The sum of these "probabilities" is never the same. It is confusing.
> If no clusters exist (all particles are lone) then the sum of
> probabilities equals the sum of all particles. If clusters exist, the
> sum is different and it is unclear how it is derived.
>
> If the output property is still a probability: is it a probability
> that N atoms exist as a cluster or it is a probability that such a
> cluster exists within all possible clusters (a fraction of a given
> cluster)?
>
You have to integrate y*x I would say to normalize it.
>
>
>
>
>
> On Sun, Jul 5, 2015 at 5:40 PM, David van der Spoel
> <spoel at xray.bmc.uu.se> wrote:
>> On 05/07/15 14:09, V.V.Chaban wrote:
>>>
>>> g_clustsize creates file 'histo-clust.xvg'. What does y-axis in this file
>>> mean?
>>>
>>> If this is a probability than of what?
>>
>> Probability of cluster size, what else?
>>>
>>>
>>>
>>> @    title "Cluster size distribution"
>>> @    xaxis  label "Cluster size"
>>> @    yaxis  label "()"
>>> @TYPE xy
>>>       0     0.000
>>>       1    28.385
>>>       2     7.135
>>>       3     1.552
>>>       4     0.447
>>>       5     0.120
>>>       6     0.034
>>>       7     0.009
>>>       8     0.003
>>>       9     0.001
>>>      10     0.000
>>>      11     0.000
>>>      12     0.000
>>>
>>
>>
>> --
>> David van der Spoel, Ph.D., Professor of Biology
>> Dept. of Cell & Molec. Biol., Uppsala University.
>> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se