[gmx-users] Flying icecube

Janne Hirvi janne.hirvi at joensuu.fi
Thu Sep 22 08:30:31 CEST 2005


I have tried to create polymer surfaces by pressing bulk polymer between two
repulsive grid surfaces. However I noticed that during the simulations bulk
polymer translates quite fast parallel to grid surfaces. I am not removing
center of mass translation because bulk polymer is not originally centered
between grid surfaces and center of mass of polymer should balance/translate
at the half way between grid surfaces. Analyzed average temperature is what I
want, but is it fake temperature including center of mass translation or
flying icecube effect also be seen from the analyzed temperatures. At least
polymer chains have also other "frequencies" - they are not freezed and only 

Thanks for any help! 


Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
Tel: +358 13 2513326 & +358 50 3474223
E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi

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