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
(massweighted 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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