AMBER: Cosine content calculation

From: matteo filandri <>
Date: Wed, 08 Mar 2006 16:59:58 +0100

I want calculate the cosine content of my PCs from a Quasiharmonic
calculation with ptraj. I know that the eigenvalues are in cm^-1
(mass-weighted matrix) and I need to transform them in nm^2, to apply the
Hess equation.
I have tried to apply this eq. from Andricioaei I. J.Chem.Physics
2001,115,6289 :

omega(i)=SQRT[ kT/lambda(i) ]

but without successes.

Are there anybody that met the same problem and can help me???


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Received on Sun Mar 12 2006 - 06:10:14 PST
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