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#1 Multiwfn and wavefunction analysis » Parameters of the fitted plane in MD » 2024-09-03 15:57:12

DuneA
Replies: 1

Hi,

I am new to Multiwfn and I am using the 3.8 dev version to calculate planarity metrics (MPP and SDP) for molecular dynamics trajectories.

For single configurations, the output that appears to the screen gives the parameters of the fitted plane.
However, for a trajectory, no output is printed on the screen and thus we lose the information of the parameters of the fitted plane.

Is there a way to extract the parameters of the fitting plane for all frames in a trajectory while calculating MPP and SDP?

Thanks in advance for your help,

Dune

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