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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jun 18 2006 - 06:07:13 PDT
