[gmx-users] units of frequency

[Bert de Groot]

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.

Bert

____________________________________________________________________________
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
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________