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Re: [h5md-user] Minor revisions before H5MD v1.0

From: Felix Höfling
Subject: Re: [h5md-user] Minor revisions before H5MD v1.0
Date: Mon, 06 May 2013 17:15:45 +0200
User-agent: Opera Mail/12.15 (Linux)

Am 06.05.2013, 16:52 Uhr, schrieb Peter Colberg <address@hidden>:

Hi Felix,

On Mon, May 06, 2013 at 04:02:52PM +0200, Felix Höfling wrote:
It is not true that the interpretation of, e.g., the observable
"potential_energy" does not require the space dimension. It is for example needed when analysing the fluctuations to compute the specific heat. (See
Allan & Tildesley, Chapter 2.5)

Thank you for the clarification, I was ignorant of the physics.

You refer to this formula, right?

\langle\delta\mathscr{V}^2\rangle_{NVT} = k_B T^2 \left(C_V - \frac{3}{2} N k_B\right)


Yes, this is an example. The 3/2 reads actually d/2, this term is the ideal gas contribution and arises from kinetic energy fluctuations. I realised that one may compute the latter fluctuations as well, hoping that the value d/2 is reproduced.

Another example is eq. (2.84) in this book, where several observables enter and the system volume is needed. Hence, my suggestion is that such kind of analysis is only possible if /observables/box is present.



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