[CP2K-user] [CP2K:17037] Re: Extract structure from metaD energy plot

[Marcella Iannuzzi]

Dear Pedro

The idea of sampling in the space of the CVs is that there are many 
structures corresponding to the same set of values of CVs
Monitoring the CV's value over the trajectory, you should be able to 
identify at which frames the values are in the region of the minimum.
By  starting a standard equilibrium MD from one of these structures, you 
can explore the region and collect more structures

Regards
Marcella 

On Wednesday, May 25, 2022 at 5:25:06 PM UTC+2 pedr... at gmail.com wrote:

> Dear all,
>
> I have ran successfully a metadynamics simulation using the 
> DISTANCE_FUNCTION colvar.
> Then, I have plotted the fes.dat for that simulation but at the moment I 
> need to extract a structure from the lowest energy points. The trajectory 
> output seems to compile all saved structures but they are not ordered. How 
> can I extract e.g., the exact structure for a specific colvar point of the 
> graph?
>
> Thank you in advance!
>
> Pedro
>

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