[gmx-users] question about g_nmeig again

[Erik Lindahl]

The eigenvalues are in standard md units, and from version 3.3. it  
also says so on the axis.

As of Gromacs 3.3, you can also write a file with frequencies in cm^-1.

Cheers,

Erik

The hessian is constructed in src/mdlib/minimize.c, routine do_nm.

All analysis programs have their source in src/tools/gmx_XXX.c

Cheers,

Erik


On Sep 13, 2005, at 6:10 PM, Joohyun Kim wrote:

> Dear all,
>
> Since I got any answer about my question, I would like to ask again.
> What is the unit for eigenvalue from g_nmeig based on the hessian  
> constructed by mdrun?
>
> If somebody knows a little bit details on these programs, let me  
> know where the source code for constructing hessian and g_nmeig are?
>
> Joohyun Kim
> Ph. D.
> Chemistry Department
> UIC
>
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