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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:
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
The text was updated successfully, but these errors were encountered:
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:
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
The text was updated successfully, but these errors were encountered: