[gmx-users] units of eigenvalues of mass-weighted covariance matrix

Berk Hess gmx3 at hotmail.com
Wed Jun 10 10:11:23 CEST 2009

> Date: Wed, 10 Jun 2009 12:16:16 +1000
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] units of eigenvalues of mass-weighted covariance	matrix
> Wang Qin wrote:
> > Dear all,
> >      I am confused on the units of the eigenvalues calculated from 
> > g_covar of mass-weighted covariance matrix. From the output, it says the 
> > unit is  "(nm\S2\N)" but from my understanding, it is supposed to be kg/m2.
> Various of the GROMACS analysis tools don't write the correct units in 
> .xvg output. This looks like such a case. There's a section early in the 
> manual that describes the GROMACS unit conventions, from which you
> should be able to deduce what the units are.
> Mark

g_covar does write the correct units.
If your analysis would be mass weighted, it would have written (u nm\S2\N).
Apparently your output file is from a non mass-weighted analysis.
Note that by default the analysis is non mass weighted.


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