Multiwfn forum

anitha18

Member

Registered: 2020-04-29

Posts: 3

Generating colored mapped scatter map of NCI RDG isosurfaces

Dear prof. Tian

when trying to plot the coloured scatter map using gnuplot I obtain following error.

gnuplot> plot 'RDGmap.gnu'
              ^
         Bad data on line 1 of file RDGmap.gnu

please help me to rectify this. thank you in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Generating colored mapped scatter map of NCI RDG isosurfaces

The way of using this script is wrong.

Please make sure that your are using the latest version of Multiwfn, and then follow below video tutorial, in which illustration of using gnuplot to plot the scatter map is given.
Using Multiwfn to perform NCI analysis to reveal intra- and intermolecular interaction
https://youtu.be/e4FpVc9ao48

anitha18

Member

Registered: 2020-04-29

Posts: 3

Re: Generating colored mapped scatter map of NCI RDG isosurfaces

Dear prof Tian
    Thank you for response and tried using demo in youtube link. I used latest version of multiwfn and eventhough the cmd is executed .ps file of coloured scatter plot is not generated . I have attached screen shot of the cmd I used for your perusal.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Generating colored mapped scatter map of NCI RDG isosurfaces

It is weird... Under normal circumstances, the .ps file should have been generated in current folder. Please carefully check current folder, if indeed no any new file was generated, please boot up gnuplot first, then manually copy each command in the RDGscatter.gnu into the gnuplot console, and carefully check the prompt shown on screen to try to identify the reason.

BTW: I am using gnuplot 5.2.2, if your version is significantly different to mine, please try 5.2.2.

anitha18

Member

Registered: 2020-04-29

Posts: 3

Re: Generating colored mapped scatter map of NCI RDG isosurfaces

Dear prof.Tian
     I profusely than you for your help. using gnuplot 5.2.2 running cmd ad administrator coloured map is obtained.