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.
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