AMBER Archive (2006)

Subject: AMBER: RMS FLUCTUATIONS

From: Jiang Jianwen (chejj_at_nus.edu.sg)
Date: Thu Jun 15 2006 - 06:37:24 CDT

Dear all,
 
I am not sure if "RMS FLUCTUATIONS of Energy (<U^2> - <U>^2)" from a
NVT MD simulation can be related to heat capacity Cv in the following
way?
 
Cv = (<U^2> - <U>^2) / (kT^2)
 
Note that in a NVT ensemble with temperature coupling, T fluctuates.
 
Thank you for your comments.
 
Jianwen Jiang

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