AMBER Archive (2005)

Subject: AMBER: nmode entropy calculations in MMPBSA

From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Fri Feb 25 2005 - 04:20:23 CST

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_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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