[gmx-users] eigenvalues as a function of time

[Marcus Kubitzki]

Hi Michel,

I'm confused by what you mean by "splitting" the eigenvalues.
With g_covar -b -e you can get eigenvals for a specified interval of
time, e.g. 0-1ns. Getting eigenvals as a function of time (if that's
what I suspect you want to do), you need to run g_covar for all
intervals 0-t1, 0-t2, 0-t3, ... to get the desired sequence.

Marcus


L. Michel Espinoza-Fonseca wrote:
> Hi all,
> 
> I have a MD trajectory and want to split the eigenvalues as a function
> of time. I've been trying to do so with g_covar but with no success.
> I'd like to know if you could guide me on this matter. I'm planning to
> further used those values to calculate the entropy (By using Karplus'
> approximation) vs time and its convergence in the simulation.
> 
> Cheers,
> Michel
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-- 
Marcus Kubitzki
Max Planck Institute for Biophysical Chemistry
Computational Biomolecular Dynamics Group
Am Fassberg 11
D-37077 Göttingen
Germany
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