Re: [ESPResSo] aggregation

[Guillaume Larsen]

Hi Mehmet,

thanks for replying!

The system I test contains 20 polymer chains of 10 monomers each in a cubic box of length equals 10, which is small enough I think.
I have changed several simulation parameters, but still the same kind of output.

Guillaume

> Date: Wed, 21 Apr 2010 09:23:04 +0300
> From: address@hidden
> To: address@hidden
> CC: address@hidden
> Subject: Re: [ESPResSo] aggregation
>
> 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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