RE: AMBER: RMS FLUCTUATIONS

From: Yong Duan <duan.ucdavis.edu>
Date: Thu, 15 Jun 2006 07:49:16 -0700

 
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



-----------------------------------------------------------------------
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 - 06:07:15 PDT
Custom Search