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Re: [ESPResSo] Temperature in reduced unit

From: Olaf Lenz
Subject: Re: [ESPResSo] Temperature in reduced unit
Date: Tue, 10 Mar 2009 08:02:08 +0100
User-agent: Thunderbird (X11/20090105)


Ahmad A. J. Agung wrote:
What I want to ask is, does ESPResSo do i.e. above calculation in E*= 3/2 NkT* or E*= 3/2 NT* ?
Since if the first applied, I should use T*=T/epsilon.
If the latter used, I should use T*= kT/epsilon and it means ESPResSo dip the k into T* inherently.

Why don't you just check, either in the source code, or by having a look at the output? After all, a factor of 10^12 might show up in the results...


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