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From: | Guillaume Larsen |
Subject: | Re: [ESPResSo] aggregation |
Date: | Thu, 22 Apr 2010 16:09:51 +0000 |
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 > > > > ------------------------------------------------------------------------ > > Hotmail débarque sur votre téléphone ! Paramétrez Hotmail sur votre > > téléphone! Gratuit ! <http://www.messengersurvotremobile.com/?d=Hotmail> > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > ESPResSo mailing list > > address@hidden > > https://fias.uni-frankfurt.de/mailman/listinfo/espresso > > Commander un cadeau en ligne discrètement? Voir la solution offerte par Internet Explorer8 |
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