[CP2K-user] [CP2K:18991] Plotting Metadynamics Colvar with graph.psmp

Liam H nmrmoose at gmail.com
Tue Jun 27 14:51:44 UTC 2023


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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