Re: [AMBER] Internal energy linear increase with temperature

From: David A Case <>
Date: Mon, 13 Aug 2012 11:16:19 -0400

On Mon, Aug 13, 2012, Binwu Zhao wrote:
> But the result showed that the internal energy is
> increasing linearly along with the temperature...

Sounds correct to me. In classical statistical mechanics, each squared term
in the Hamiltonian gets kT/2 of energy. Since the internal energy is
dominated by harmonic bond and angle terms, (and even the dihedrals are often
approximately harmonic near their minima), you should expect the internal
energy to be proportional to temperature.


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Received on Mon Aug 13 2012 - 08:30:04 PDT
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