[gmx-users] question about g_nmeig again
lindahl at sbc.su.se
Tue Sep 13 20:59:22 CEST 2005
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.
The hessian is constructed in src/mdlib/minimize.c, routine do_nm.
All analysis programs have their source in src/tools/gmx_XXX.c
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
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> gmx-users at gromacs.org
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