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Re: [ESPResSo-users] Negative Total Energy

From: Olaf Lenz
Subject: Re: [ESPResSo-users] Negative Total Energy
Date: Thu, 27 Mar 2014 17:00:41 +0100

The values on the system size, the temperature, the charges and the LJ parameters. If you do not give these, we cannot say whether it is reasonable.


2014-03-27 16:51 GMT+01:00 roya moghaddasi <address@hidden>:
Hello everybody,
At first, I had 400 particles in my system, half of them where negatively charged, and half of them are positively charged. The potentials between the particles are LJ interaction and coulomb interaction. when I ran my program the total energy was almost 600KT which was reasonable in according to equipartition theorem.
But when I put 2000 particles in my system in the same circumstances, I got the -10^4KT for my total energy. It is negative and high. Is it reasonable. Why this happens?
I would appreciate if someone can help me.

Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607

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