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[ESPResSo-users] Time step question

From: Michael Winokur
Subject: [ESPResSo-users] Time step question
Date: Thu, 17 Mar 2011 12:58:34 -0500

Hi All,

So after letting my Espresso project lay idle for awhile I've picked up the pieces of a connected Gay-Berne particle interaction simulation. 
Briefly: I'm in the process of tuning the time stepping to prevent unphysical results.  I immediately noticed that after halving the time step the simulation's average kinetic energy per particle actually dropped even though I kept the temperature set point constant.  I haven't looked into the source code but this suggests something isn't quite right. 

Does anyone have any suggestions as to how I should go about trouble shooting this?

Thanks in advance.


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