Exploring Molecular Dynamics in VR

Enter the world of Molecular Dynamics using calculations from Dr Hiroshi Yamamoto's powerful MD technique.

Like so much of WebVR it is currently bleeding edge and works only on special versions of Chrome and Firefox. Later this year the standard Chrome, Firefox and Edge will handle WebVR natively. The app works with the HTC Vive and the Oculus Touch, using the gui.datVR tool for menu items.

Instructions are below.

Molecular Dynamics Explorer

This is a world of atoms. You specify a mix of atoms (Si, O, Al ...) at various ratios (they don't have to add to 1 - they are normalized in the app), you specify a total number of atoms and a temperature and you then see what happens to the atoms inside their box. At high temperatures they just rattle around. At lower temperatures they start to cluster. With simple Si, O, Al ratios you start to get zeolite-like clusters.

You can fly around your box using the triggers on the controllers - just look in the direction you want to travel with one trigger for forward and the other for reverse. You change any parameter by pointing the other controller at the menu. If you change Temperature the effect is immediate. Changing the others requires you to click "Restart". You can pause/start by clicking the virtual pause button.

Acknowledgments

I have simple provided a VR front end to Dr Hiroshi Yamamoto's amazing MD simulation code found on his Pirika site. His generous help in porting the code is gratefully acknowledged.

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