[gmx-users] units of frequency

Bert de Groot bgroot at gwdg.de
Wed Nov 28 17:42:31 CET 2001

Luke Czapla wrote:
> Hi,
>   I was still wondering what units the output of the mass-weighted hessian
> matrix diagonalization is in.  I checked the table of units in the gromacs
> manual and no mention of this.  Heres a line from the output file (column
> one is the eigenvalue number and two is the eigenvalue):
>      1        0.346818
> I figure this is omega squared (the eigenvalues from diagonalization), but
> I need to know what units omega is in (THz, MHz, Hz?).

I guess that the raw eigenvalues have units 10^-12 s^-2
(since energies are in kJ/mol, dx in nm, and masses in g/mol)

but I have no time now to check this thoroughly. Please get back to me if
it's not correct.


Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de

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