AMBER Archive (2006)

Subject: AMBER: Cosine content calculation

From: matteo filandri (fgmlo_at_hotmail.com)
Date: Wed Mar 08 2006 - 09:59:58 CST

Dears,
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???

Thanks

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