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wxMacMolPlt

7.7

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This package was approved by moderator flcdrg on 1/7/2017.

wxMacMolPlt is an open-source, cross-platform (Mac OS X, Linux and Windows) gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package.
#### Features
* A modern graphics program for plotting 3-D molecular structures and normal modes (vibrations).
* Reads a variety of file formats including any GAMESS input, log or IRC file, xMol XYZ files, MolDen format files and Chemical Markup Language (CML) files. Also some PDB file support and MDL MolFile support is included.
* Fast (multi-threaded) on the fly computation of orbitals, densities and molecular electrostatic potentials for display as 2D contour maps or 3D isosurfaces!
* 2D Contour maps computed live with rotations or animations!
* Compute orbitals across an animation.
* Molecular Electrostatic Potentials available either alone or color mapped to a total electron density isosurface.
* Ability to create density difference maps, or abitrary combinations of densities.
* Molecular point group symmetry is supported.
* You may also paste GAMESS and Gaussian-92 style cartesian coordinates directly into the program.
* Animation of Normal Modes.
* Animation of IRC's, and DRC's including orbitals.
* Simple Energy Plots (including geometrical parameters).
* Simple frequency line graph of frequency versus infrared or Raman intensity.
* Append multiple GAMESS files together to create a single animation.
* Build or modify molecules using the graphical molecule builder.
* Build molecules from scratch using cartesian or internal coordinates
* GAMESS input file (.inp) builder

To install wxMacMolPlt, run the following command from the command line or from PowerShell:

C:\> choco install wxmacmolplt

To upgrade wxMacMolPlt, run the following command from the command line or from PowerShell:

C:\> choco upgrade wxmacmolplt

Files

Hide
  • tools\chocolateyinstall.ps1 Show
    $packageName = 'wxMacMolPlt'
    $version = '7.7'
    
    $InstallDir = Split-path (Split-path $MyInvocation.MyCommand.Definition)
    
    $InstallArgs = @{
       PackageName = $packageName
       Url = 'https://uofi.box.com/shared/static/r0jifp0tg0gjc5y51rl9i1dumq3q46nm.zip' 
       Url64 = 'https://uofi.box.com/shared/static/ah3hq3omjz45jm882n5ye8tzg7tq7i6r.zip'
       UnzipLocation = $InstallDir
       checkSum = '391E412CB5AF06E02EF63BD960632D93DDDD5526B68C8A7C0694544FD1DE9757'
       checkSum64 = '2396D0075A229422D9565F1093BFB6B6B84D4098CD83E544E262E4386F21F5B2'
       checkSumType = 'sha256'
    }
    Install-ChocolateyZipPackage @InstallArgs
    
    
    $target   = (gci $InstallDir 'wxMacMolPlt.exe' -Recurse).FullName
    $shortcut = Join-Path $env:ProgramData "Microsoft\Windows\Start Menu\programs\$packageName.lnk"
    
    Install-ChocolateyShortcut -ShortcutFilePath $shortcut -TargetPath $target
    
  • tools\chocolateyUninstall.ps1 Show
    $packageName = 'wxMacMolPlt'
    $shortcut = Join-Path $env:ProgramData "Microsoft\Windows\Start Menu\programs\$packageName.lnk"
     
    if ([System.IO.File]::Exists($shortcut)) {
        Write-Debug "Found the Start menu shortcut. Deleting it..."
        [System.IO.File]::Delete($shortcut)
    }

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Dependencies

Package Maintainer(s)

Software Author(s)

  • Brett Bode

Copyright

Copyright 2007-2009, Iowa State University of Science and Technology

Tags

Release Notes

https://brettbode.github.io/wxmacmolplt/Manualpages/VersionHistory.html

Version History

Version Downloads Last updated Status

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