[CP2K-user] [CP2K:18993] Re: Plotting Metadynamics Colvar with graph.psmp

Liam H nmrmoose at gmail.com
Tue Jun 27 15:53:39 UTC 2023

Nevermind I figured it out, by changing the -ndim to a higher number , it 
still allows you to map COLVAR -ndw 1 3

graph.psmp -cp2k -file input.restart -ndim 2 -ndw 1  3  -out fes.dat 
Doesnt work

graph.psmp -cp2k -file input.restart -ndim 3 -ndw 1  3  -out fes.dat
On Tuesday, June 27, 2023 at 12:21:45 PM UTC-2:30 Liam H wrote:

> Hello.
> I have been running metadynamics simulations with multiple colvar, 6 in 
> this case.
> This is because I want to be able to plot different surfaces with 
> different colvar, because I can't visualize a 6 dimensional surface.
> graph.psmp -cp2k -file input.restart -ndim 2 -ndw 1 2 -out fes.dat
> This works fine to give me the 3D surface, (cv1,cv2,energy)
> I would like to plot (cv1,cv3,energy) 
> but running the command:
> graph.psmp -cp2k -file input.restart -ndim 2 -ndw 1 3 -out fes.dat
> Does not work.
> graph.psmp -cp2k -file input.restart -ndim 6 -ndw 1 2 3 4 5 6 -out fes.dat
> This works but produces such a massive file its not practical to try and 
> plot the 2d surface..
> Is there any way to specify which cvs to be used in the plot, without 
> plotting them all at once?

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