Re: How to calculate specific heat capacity in NAMD?

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Wed Jul 07 2004 - 11:28:40 CDT

Hi Xin Chen,

Awhile ago, people still reported this value when developing new water
models etc...

The first paper that comes to my mind is

Calibration and Testing of a Water Model for Simulation of the Molecular
Dynamics of Proteins and Nucleic Acids in Solution
Michael Levitt, Miriam Hirshberg, Ruth Sharon, Keith E. Laidig, and
Valerie Daggett
J. Phys. Chem. B; 1997; 101(25) pp 5051 - 5061; (Article) DOI:
10.1021/jp964020s

here the fluctuations in energy are used to calculate Cv.

Hope that can get you started.

Brian

On Wed, 7 Jul 2004, Xin Chen wrote:

> Hi,
>
> I wonder if there is any method we can calculate the specific heat capacity
> for a system being simulated using the result in the output file? Thanks.
>
> Sincerely yours,
>
> Xin Chen
>

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**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
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