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Torsion scan graphs #26

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DanieleQubit opened this issue Mar 17, 2023 · 0 comments
Open

Torsion scan graphs #26

DanieleQubit opened this issue Mar 17, 2023 · 0 comments

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@DanieleQubit
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Hi!

When torsion parameters are computed ab initio in a fragment, poltype produces those kind plots reporting the energy scan in the torsion and the fit results:

image (8)

Actually a plot like the one reported here is rich in information but hard to understand for non-expert users.
Is it possible, maybe in one additional .png picture, to report only the reference curve (the QM) and a single curve, representing the scan done with the actual parameters which are obtained as a result of the torsion parametrization?
Additionally, it would also be very useful to have the minima of the reference and result curves highlighted in some way, with a convenient notation on the graph. This would really help a lot in the interpretation of the graph to analyze critical cases, where the torsion fit might have gone wrong.

Thanks in advance,

Daniele

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