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I'm attempting to follow the ONIOM QM/MM preparation tutorial found in Chapter 9 of the _Exploring Chemistry with Electronic Structure Methods_, 3rd Edition from Gaussian (https://gaussian.com/expchem3/). That tutorial works with a modified variant of the green fluorescent protein, GFP, (1w7s.pdb). The tutorial uses R.E.D. III tools to compute the RESP charges on the chromophore portion (that software appears to no longer be available for download). There are unfilled valances where the chromophore attaches to the protein. Methyl groups replace these unfilled valances prior to RESP calculation. The tutorial says to tell the RED software not to calculate RESP charges for these methyl groups. Is it possible (or even necessary) to do that when calculating RESP charges on the chromophore with Multiwfn?
Thanks, in advance, for any advice.
Dear Tian,
Thanks. I'm wanting to use the RESP charge calculation feature which seems to be most well-developed in the current development version. Is there a "no-GUI" of that for Linux-64 systems? I'd like to be able to use Guassian16 (and cubegen facility) on my Linux server system. Maybe there is a way to just use commands without having Multiwfn try to enter the GUI mode?
I have installed Multiwfn on my Windows10 laptop to be able to use the full-featured graphics capabilities (which seem very useful). But I only have Gaussian on the Linux system. The Linux system is local but is rack-mounted in our server room and does not have a monitor/keyboard/etc.. That is why I access it remotely using a terminal emulator.
Thanks for your help.
--Clayton
Greetings,
I'm new to Multiwfn (and somewhat new to Linux and CentOS 7) and I can't get the GUI for Multiwfn to work. Below are some details of my problem.
I access a ia86_64 CentOS 7 Linux server remotely using MobaXterm. I have no problems getting XWindow applications like Gaussview 6, openbabel GUI, VMD to show the GUI on my Windows 10 laptop using MobaXterm. When I run Multiwfn, I get the following message:
Multiwfn -- A Multifunctional Wavefunction Analyzer (for Linux 64bit)
Version 3.5, release date: 2018-Apr-6
Project leader: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper *MUST BE CITED* if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem. 33, 580-592 (2012)
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads: 4 Current date: 2019-04-20 Time: 13:41:25 )
Input file path, for example E:\Najica\Najica_Hiiragi.wfn
(Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, etc.)
Hint: Press ENTER button directly can select file in a GUI window. To reload the file last time used, simply input the letter "o". Input such as ?miku.fch can open the miku.fch in the same folder as the file last time used.
If I press "ENTER" at this point, I get the following message:
MobaXterm X11 proxy: Unsupported authorisation protocol
>>>> Can't open X Window display! ( )
Any suggestions as to how I can get the GUI to work remotely with MobaXterm?
Thanks,
--Clayton
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