[CP2K-user] [CP2K:18995] Re: Plotting Metadynamics Colvar with graph.psmp

[Liam H]

My concern now is that the plot I get using

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

Is not identical when doing -ndim 3 and only mapping the first two CV

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

I am not sure how this could be, raw data itself looks correct but when 
plotting the surface it isn't the same the minimums and saddlepoint are 
completely different when plotting the same CV

On Tuesday, June 27, 2023 at 1:23:39 PM UTC-2:30 Liam H wrote:

> 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
> works
> 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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