AMBER Archive (2006)

Subject: AMBER: Cosine content calculation

From: matteo filandri (
Date: Wed Mar 08 2006 - 09:59:58 CST

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???


Personalizza MSN Messenger con sfondi e fotografie!

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to