Dear Drs. Duan and Case
Thank you for your insightful comments.
Jianwen
________________________________
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Yong Duan
Sent: Thursday, June 15, 2006 10:49 PM
To: amber.scripps.edu
Subject: RE: AMBER: RMS FLUCTUATIONS
Jianwen,
If the concern is about T fluctuation, experimental T also fluctuates,
albeit very small with good T-control (mT-level). However, in the
typical scanning calorimetry experiments, (real) T can fluctuates
considerably. The T-fluctuation introduces uncertainty. Otherwise, I
think the formula is valid.
yong
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu]
On Behalf Of Jiang Jianwen
Sent: Thursday, June 15, 2006 4:37 AM
To: amber.scripps.edu
Subject: AMBER: RMS FLUCTUATIONS
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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Received on Sun Jun 18 2006 - 06:07:19 PDT
