[CP2K-user] [CP2K:18996] Re: Plotting Metadynamics Colvar with graph.psmp

[Marcella Iannuzzi]

Hello,

Both are wrong, the dimension of the sampled space is 6 therefore -ndim 6 
is the correct input.
Regards
Marcella

On Tuesday, June 27, 2023 at 6:01:50 PM UTC+2 Liam H wrote:

> 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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