[gmx-users] Calculate heat capacity
jllo at phy.ncu.edu.tw
Wed Mar 17 04:02:01 CET 2004
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.
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