[gmx-users] Calculate heat capacity
ichorny at maxwell.compbio.ucsf.edu
Wed Mar 17 05:02:00 CET 2004
The heat capacity is proportional to the second moment (variance) of the
<sigma(E)^2> = k*T^2*Cv
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Jia-Lin Lo
Sent: Tuesday, March 16, 2004 6:59 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Calculate heat capacity
I am doing a simple simulation ( protein in water). When I use
g_energy to monitor the energy change, there are several statistical
printed on screen. I notice the last line is the heat capacity value. I
like to know how does it to be calculated? Is there any formula for it ?
I want to write a program to calculate it by myself.
Thanks for your help in advance.
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