Dear Dune,

If you need fitted plane parameters for each frame, you need to modify source code as follows:

Find the following code in otherfunc.f90 in source code package of Multiwfn

 do iframe=1,maxval(frameidx) call readxyztrj(10) if (all(frameidx/=iframe)) cycle call ptsfitplane(atmsel,nsel,pleA,pleB,pleC,pleD,rmsfit) !Fit plane ...

Change it to

 do iframe=1,maxval(frameidx) call readxyztrj(10) if (all(frameidx/=iframe)) cycle call ptsfitplane(atmsel,nsel,pleA,pleB,pleC,pleD,rmsfit) !Fit plane write(*,"(i8,' Plane equation: A=',f10.5,' B=',f10.5,' C=',f10.5,' D=',f10.5)") iframe,pleA,pleB,pleC,pleD ...

and then recompile Multiwfn.

Best regards,

Tian

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