Re: [ESPResSo] aggregation

[Mehmet Sayar]

Hi,

The output gives the maximum, minimum, average aggregate sizes. The 
standard deviation of the distribution, the number of aggregates, and 
finally a list of list where one can find which particles belong to 
which aggregate.
This is printed out for each frame processed.

Looking at the output you send, the results don't really make much sense.
The maximum aggregate size seems extremely large, and the standard 
deviation calculation has failed for some reason.

How many particles do you have in the system?
I would try this routine on a small system first.

You would need to process this output and obtain the aggregate size 
distribution with a separate routine.

Mehmet

Guillaume Larsen wrote:
> dear all,
>
> I am trying to use the 'analyze aggregation' command.
> The output of this function is not really clear to me.
> It is supposed to return the aggregate size distribution for the 
> molecules (as explained in the user's guide), however in my procedure 
> this function returns something like:
>  MAX 397749225 MIN 1 AVG 79549840.000000 STD nan AGG_NUM 5 AGGREGATES 
> { 1 }  { 2 }  { 3 }  { 4 }  { 5 }
>  MAX 397749225 MIN 1 AVG 79549840.000000 STD nan AGG_NUM 5 AGGREGATES 
> { 1 }  { 2 }  { 3 }  { 4 }  { 5 }
>  MAX 397749225 MIN 1 AVG 79549840.000000 STD nan AGG_NUM 5 AGGREGATES 
> { 1 }  { 2 }  { 3 }  { 4 }  { 5 }
>  (...)
> What is the meaning of this output? And actually how to directly 
> obtain the aggregate size distribution of molecules?
>
> Thank you in advance for your help.
>
> Regards,
>
> Guillaume
>
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