From owner-chemistry- at -ccl.net Tue Jun 22 10:29:00 2021 From: "Swaroop Chandra philchemystery/./gmail.com" To: CCL Subject: CCL: How to Visualize NCI Plot Message-Id: <-54413-210622022429-14836-3hQ1sqbLGWEkS64JajNzDQ===server.ccl.net> X-Original-From: Swaroop Chandra Content-Type: multipart/alternative; boundary="0000000000004eb4b505c554d789" Date: Tue, 22 Jun 2021 12:02:46 +0530 MIME-Version: 1.0 Sent to CCL by: Swaroop Chandra [philchemystery++gmail.com] --0000000000004eb4b505c554d789 Content-Type: text/plain; charset="UTF-8" Hello Sumangla, Generating a colour coded NCI plot is quite simple. 1. Foremost, please download Gnuplot from Sourceforge : https://sourceforge.net/projects/gnuplot/files/gnuplot/ (If you haven't already) 2. Installing it is straightforward, just run the .exe file and follow the on-screen instructions. 3. Please download and extract the appropriate version of Multiwfn from here: http://sobereva.com/multiwfn/download.html 4. Find the examples folder within the main Multiwfn folder. 5. Copy the RDGscatter.gnu script available in here, into 'bin' of gnuplot/ 6. Now, you could copy the .txt file that you have which contains the scatter data of the NCI plot, into bin again where you placed RDGscatter.gnu. Also, rename the .txt file as output.txt. (if it isn't so, already) 7. Open CMD (on Windows) and move into the bin within gnuplot. If you have installed gnuplot directly within C:\ the following should work. cd\ cd gnuplot/bin 8. Type "gnuplot RDGscatter.gnu" 9. Once the command line appears again, you would see a file RDGscatter.eps generated just below RDGscatter.gnu within bin. 10. You could use any eps viewer to open and convert RDGscatter.gnu into other image formats. Hope it helps. Warmth Swaroop On Tue, Jun 22, 2021 at 11:28 AM SUMANGLA ARORA arorasumangla#,#gmail.com < owner-chemistry{=}ccl.net> wrote: > > Sent to CCL by: "SUMANGLA ARORA" [arorasumangla]=[gmail.com] > To > CCL Subscribers > > Dear All, > I was trying to visualize NCI analysis by .txt file with Gnuplot. But for > this, I need RDG.scatter.gnu. Can you help in providing this script or > tell > me which keywords will be helpful in making colored NCI plots? Or is there > some other way to visualize the NCI plot? > > Thanks > Sumangla > > > > Name: Sumangla > Email id: arorasumnangla-*-gmail.com> > > --0000000000004eb4b505c554d789 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello Sumangla,

Generating a= colour coded NCI plot is quite simple.
1. Foremost, please = download Gnuplot from Sourceforge : https://sourceforge.net/projects/gnuplot/files= /gnuplot/ (If you haven't already)
2. Installing it is st= raightforward, just run the .exe file and follow the on-screen instructions= .
3. Please download and extract the appropriate version of Multi= wfn from here: http:= //sobereva.com/multiwfn/download.html
4. Find the examples fo= lder within the main Multiwfn folder.
5. Copy the RDGscatter= .gnu script available in here, into 'bin' of gnuplot/
6. = Now, you could copy the .txt file that you have which contains the scatter = data of the NCI plot, into bin again where you placed RDGscatter.gnu. Also,= rename the .txt file as output.txt. (if it isn't so, already)
7. Open CMD (on Windows) and move into the bin within gnuplot. If you= have installed gnuplot directly within C:\ the following should work.
<= /div>
cd\ <Enter>
cd gnuplot/bin
8. Type &quo= t;gnuplot RDGscatter.gnu"
9. Once the command line appears a= gain, you would see a file RDGscatter.eps generated just below RDGscatter.g= nu within bin.
10. You could use any eps viewer to open and conve= rt RDGscatter.gnu into other image formats.

Hope i= t helps.

Warmth

Swaroop

On Tue, Jun 22, 2021 at 11:28 AM SUMANGLA ARORA arorasumangla#,#gmail.com <owner-chemistry{=}ccl.net> wrote:

Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla]=3D[gmail.com] To
CCL Subscribers

Dear All,
I was trying to visualize NCI analysis by .txt file with Gnuplot. But for <= br> this, I need RDG.scatter.gnu. Can you help in providing this script or tell=
me which keywords will be helpful in making colored NCI plots? Or is there =
some other way to visualize the NCI plot?

Thanks
Sumangla



Name: Sumangla
Email id: arorasumnangla-*-gmail.com



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