[gmx-users] qasi-harmonic entropy calculation

Naser, Md Abu mn2 at hw.ac.uk
Thu Oct 18 13:40:58 CEST 2007

Hi all user,

I have calculated entroy over time from eigenvalue(g_covar) and 
the result shows that the entropy decreasing towards zeo. The results 
is ok as far as it decreases. But I do not understand why it is approaching
to zero towards the end of the simulation. Can anyone explain why? 

I would appreciate your response.

With regards,
Abu Naser 

School Of Life Sciences 
Heriot-Watt University 
Edinburgh EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265 
Fax : +44(0) 131 451 3009 


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