[AMBER] confusions about some thermodynamic properties

From: zhouhaibin2008.ok <zhouhaibin2008.ok.163.com>
Date: Tue, 19 Jul 2011 08:42:13 +0800 (CST)

I simulated the thermodynamic properties of 612 TIP3P water model. Here is the input file when I run production MD.
I have calculated some properties :the Isobaric heat capacity is 18.24(kcal/mol), the Isothermal compressibility is 93(10^-6/atm), the thermal expansion coefficient is 81(10^-5/k). It is these three results that confused me. Please tell me are they reasonable?
Thank you

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Received on Mon Jul 18 2011 - 18:00:03 PDT
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