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Question about CV expressions in the alanine dipeptide example #34

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meneshail opened this issue Oct 28, 2022 · 0 comments
Open

Question about CV expressions in the alanine dipeptide example #34

meneshail opened this issue Oct 28, 2022 · 0 comments

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@meneshail
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meneshail commented Oct 28, 2022

Hi,
In the alanine dipeptide example, six string files with different numbers of points and chosen CVs are presented .

I can see that string0_radians.txt is the selected Phi and Psi in the unit of radian, and string0_radians_scaled.txt seems to be the linear transformation of string0_radians.txt from [-pi, pi] to [0, 1] (which I suppose is not for direct use in simulation run), while the other four string files clearly use different expressions of CVs.

I wonder what are the CV expressions of these string files, and how should we modify the config correspondingly in order to use them to see the effect of changing number of points? Also, maybe it's helpful to add some more documentations to describe their usage :).

Thanks

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