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Re: [ESPResSo] Re: Radius of Gyration

From: Markus Deserno
Subject: Re: [ESPResSo] Re: Radius of Gyration
Date: Sun, 9 Dec 2007 13:19:17 -0500 (EST)
User-agent: SquirrelMail/1.5.1 [CVS]

Dear Lorenzo,

> Hello, Yes, unfortunately at this point I am rather sure. For a small
> system, 10 particles, you can follow even by eye on VMD what is happening
> to your particles and I also tried extending quite a lot the integration 
> time, but the result did not change. Obviously something is going
> wrong...any suggestion here is really appreciated. Cheers

Could it be an issue of folded versus unfolded coordinates?

Maybe the FOLDED coordinates form a nice cluster, but the
unfolded coordinates end up in different cells.  If that is
so, and the radius of gyration is calculated with the unfolded
coordinates, then the answer is pretty much random.



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