Re: AMBER: Cosine content calculation

From: matteo filandri <fgmlo.hotmail.com>
Date: Thu, 09 Mar 2006 11:01:20 +0100

Excuse me but in the paper cited, and in the Hess formula (Hess B, Physical
Review E vol 62, n6,pp8438), lambda is not the wavelenght but the
eigenvalue (nm^2).
In a few words, I need the eigenvalue expressed as in the NO mass-weighted
matrix (nm^2)

thanks




>From: "David A. Case" <case.scripps.edu>
>Reply-To: amber.scripps.edu
>To: amber.scripps.edu
>Subject: Re: AMBER: Cosine content calculation
>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 - 06:10:18 PST
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