An OpenGL graphical editor for molecular dynamics and ab-initio simulations
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README.md

xmolview

A graphical editor for molecular dynamics and ab-initio simulations

http://www.xmol.org/

xmolview will be replaced by xmolvis a complete code update and optimization.

Check the new XMolVis project https://github.com/eetorres/xmolvis

https://github.com/eetorres/xmolvis

To compile xmolview or xmolvis the following two dependencies are required:

Get the GPL open source MSMVTL template library from: https://github.com/eetorres/msmvtl, and add it to the include directory.

Get the GPL open source FLTK library from: http://www.fltk.org.

On Linux compile with:

$ ./configure

On Mac OS X

$ ./configure --enable-macos=yes

On Windows

$ ./configure --enable-windows=yes

You may need MSYS and mingw-w64 from:

http://www.mingw.org/wiki/msys

https://mingw-w64.org

Then build the binary

$ make

run the executable

$ ./src/xmolview

Have fun.

=====

Molecular Explorer is a powerful WYSIWYG OpenGL graphical editor with several unique features to visualize structures for atomistic calculations. We are very close to a stable beta release.

Get the source code from:

https://github.com/eetorres/xmolview

Here a short list of features:

  • Load file from CLI.

  • Generate DL_FIELD molecular structure with DL_POLY format.

  • Periodic and non-periodic systems.

  • Uni/two-dimensional structure scans.

  • Fragment manipulation.

  • Based on the FLTK library therefore very fast and small.

  • Automatic fragmentation of non-bonded parts for counterpoise calculations.

  • Automatic molecular integrity recognition of split structures due periodic boundary conditions.

  • Read several standard files, such as: xyz, pdb, Gaussian, VASP, DL_POLY.

  • Convert structure files between the supported formats.

  • Build periodic systems using images of the unit cell.

  • Series of structures for Potential Energy Surfaces (PES) calculations.

  • Fragment definition to manipulate specific parts of the atomic structures.

  • Display labels for the atomic species (e.g., DL_POLY).

  • Distance and angle tools.

  • Keyboard shortcuts.