Multiwfn forum

DuneA

Member

Registered: 2024-09-03

Posts: 1

Parameters of the fitted plane in MD

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,834

Website

Re: Parameters of the fitted plane in MD

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