[gmx-users] Calculate heat capacity

[Ilya Chorny]

The heat capacity is proportional to the second moment (variance) of the
energy.
<sigma(E)^2> = k*T^2*Cv

Ilya

  -----Original Message-----
  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


  Hi,
       I am doing a simple simulation ( protein in water). When I use
  g_energy to monitor the  energy change, there are several statistical
values
  printed on screen. I notice the last line is the heat capacity value. I
would
  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.

  Jialin LO
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