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Dear Prof. Tian,
I am trying to identify the contribution of each atomic basin in an organometallic complex to the electron density of the central metal atom in the complex. Is it possible to do this with multiwfn since the manual says that bcps (bond critical points) is usually chosen as the reference point?
In this case, I want a nucleus to be the reference point. Kindly guide me on how to do this if it is possible.
Thanks for your usual and prompt assistance
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,
Thank you very much, there was an # key which was not supposed to be in the last line of the vmd.rc file that was causing the problem, when I removed it, the aim command is now working properly.
Dear Prof. Tian,
I am trying to follow the procedure you described in section 4.2.5 of the multiwfn manual to prepare high quality aim topology map. Everything seems to work well until I try to activate the vmd.rc script using the aim command in the vmd prompt as instructed. Instead of running, I get an error message that says "invalid command". See below
rayshade http://www-graphics.stanford.edu/~cek/r … shade.html
povray http://www.povray.org/
python http://www.python.org/
plugins http://www.ks.uiuc.edu/Research/vmd/plugins/
software http://www.ks.uiuc.edu/Research/vmd/all … grams.html
tcl http://www.tcl.tk/
tutorial http://www.ks.uiuc.edu/Research/vmd/vmd … #tutorials
userguide http://www.ks.uiuc.edu/Research/vmd/vmd … ug/ug.html
vmd > plugins
invalid command name "plugins"
vmd > help plugins
Opening http://www.ks.uiuc.edu/Research/vmd/plugins/ ...
vmd > help scripts
Opening http://www.ks.uiuc.edu/Research/vmd/script_library/ ...
vmd > help faq
Opening http://www.ks.uiuc.edu/Research/vmd/all … d_faq.html ...
vmd > aim
invalid command name "aim"
vmd > aim
invalid command name "aim"
vmd >
Could you please guide me on what to do to resolve this challenge?
Thank you.
Dear Tian,
I am trying to plot high quality AIM topology map in VMD visualization program as explained in section 4.2.5 of the latest Multiwfn manual. However, I keep on getting this error on the VMD console :
vmd > aim
ERROR) Could not read file CPs.pdb
Unable to load file 'CPs.pdb' using file type 'pdb'.
vmd >
From my little investigation I can see that even though the VMD.bat file runs, however it did not generate any mol.pdb, CPs.pdb and paths.pdb files as I could not find them in my VMD folder. Probably this is the source of the problem
Could you please direct me as to how to successfully render high quality AIM topology map using the VMD visualization software in conjunction with Multiwfn?
Thanks in advance for your help
Dear Tian,
Thank you very much for your prompt response. I have now been able to generate the orbital compositions following your directive.
I also have another challenge: I am trying to plot high quality AIM topology map in VMD visualization program as explained in section 4.2.5 of the latest Multiwfn manual. However, I keep on getting this error on the VMD console :
vmd > aim
ERROR) Could not read file CPs.pdb
Unable to load file 'CPs.pdb' using file type 'pdb'.
vmd >
Could you please direct me as to how to successfully render high quality AIM topology map using the VMD visualization software in conjunction with Multiwfn?
Thanks in advance for your help
Hello,
I wanted to save detail compositions of orbitals 1 to 3 for COCl3.fch as described in section 5.2 of the latest Multiwfn manual.
Even though I followed the instructions as detailed in the manual, I keep on getting this error on my windows command prompt: "The system cannot find the file specified".
Can you please give me a step by step description of how to do this and how do I create the "orbana_1_3.in " inputstream file to carry out this analysis?
Thanks in anticipation of your assistance
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