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Is it possible to map a callculated value to an atom? #925

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thangckt opened this issue Apr 20, 2023 · 0 comments
Open

Is it possible to map a callculated value to an atom? #925

thangckt opened this issue Apr 20, 2023 · 0 comments

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@thangckt
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thangckt commented Apr 20, 2023

Dear Developers,

I wonder about a possibility like this, assume I calculate separated values, like

d1: DISTANCES GROUPA=1 GROUPB=@some_atoms MEAN
d2: DISTANCES GROUPA=2 GROUPB=@some_atoms MEAN
...
dN: DISTANCES GROUPA=N GROUPB=@some_atoms MEAN

Now, I want to use these separated values d1, ...dN to further analysis, for example cluster analysis, DUMPATOMS,... Then, I may need to map the value of d1.mean to atom 1, d2.mean to atom 2, ....

So my question is, can we do this with the current PLUMED?

Thank you so much for your help.

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