AMBER: nmode entropy calculations in MMPBSA

From: Fabien Cailliez <Fabien.Cailliez.ibpc.fr>
Date: Fri, 25 Feb 2005 11:20:23 +0100

Dear all,

I want to calculate entropies using the nmode module in MMPBSA calculations.
I am wondering about the signification of one term in the output *all.out :
NM
1
rotational 0.00004
Total 3083.839
translational 52.992
rotational 52.080
vibrational 2978.767

There are 2 "rotational" terms. I guess the important one is the second
(52.080) bu t
what is the meaning of the first one which is always very close to 0 ?

Thanks for your answers,
Fabien 

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez.ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
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Received on Fri Feb 25 2005 - 10:53:00 PST
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