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From: David A. Case <case.scripps.edu>

Date: Wed, 8 Mar 2006 12:09:54 -0800

On Wed, Mar 08, 2006, matteo filandri wrote:

*> 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.
*

*>
*

It's hard to know what you did, or what you mean by "without success".

In the paper you cite, lambda has units of mass*length**2, and omega

has units of time**-1. Frequencies reported in cm**-1 units generally

need to be converted to s**-1 to use formulas reported in the literature; to do

this you multiply by the speed of light.

[I'm not sure why you need lambda: the frequencies themselves are the

quantities one needs to compute entropies and other thermodynamic

quantitites. But I probably just don't understand what you are aiming at.]

...hope this helps....dac

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Received on Sun Mar 12 2006 - 06:10:15 PST

Date: Wed, 8 Mar 2006 12:09:54 -0800

On Wed, Mar 08, 2006, matteo filandri wrote:

It's hard to know what you did, or what you mean by "without success".

In the paper you cite, lambda has units of mass*length**2, and omega

has units of time**-1. Frequencies reported in cm**-1 units generally

need to be converted to s**-1 to use formulas reported in the literature; to do

this you multiply by the speed of light.

[I'm not sure why you need lambda: the frequencies themselves are the

quantities one needs to compute entropies and other thermodynamic

quantitites. But I probably just don't understand what you are aiming at.]

...hope this helps....dac

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Received on Sun Mar 12 2006 - 06:10:15 PST

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