Multiwfn forum

mixedcrown

Member

Registered: 2019-05-30

Posts: 7

Generating colored mapped scatter map of NCI RDG isosurfaces

Dear Prof. Tian,

I am trying to generate a colored mapped scatter map of NCI isosurfaces according to the instruction in section 3.23.1; special skill 1 of the multiwfn manual. W were able to generate the output.txt file as instructed and we have used ultraedit text editor to remove the first 3 columns of the data as instructed. But when we copied this output.txt file and the RDGmap.gnu plotting script into the folder which contained the gnuplot executable file and then ran the gnuplot RDGmap.gnu command, we get the following error:

C:\Multiwfn\gnuplot>cd ..

C:\Multiwfn>gnuplot RDGmap.gnu output.txt
'gnuplot' is not recognized as an internal or external command,
operable program or batch file.

C:\Multiwfn>cd gnuplot

C:\Multiwfn\gnuplot>gnuplot RDGmap.gnu
'gnuplot' is not recognized as an internal or external command,
operable program or batch file.

C:\Multiwfn\gnuplot>

Could you please direct us on how to resolve this so that we can have a coloured scatter plot?

Thanks in advance for your usual help.

Regards,

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Generating colored mapped scatter map of NCI RDG isosurfaces

Before inputting "gnuplot RDGmap.gnu", you should first enter the gnuplot installation folder. If the gnuplot.exe file is not in the current path, evidently system will be unable to find it.

I strongly suggest you check this video
Using Multiwfn to perform NCI analysis to reveal intra- and intermolecular interaction
https://youtu.be/e4FpVc9ao48
In which I clearly illustrated how to use gnuplot to plot this kind of scatter map.