Exploring solvation in VR

Enter the world of solvation using calculations from Dr Hiroshi Yamamoto's powerful Y-Solvation 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.

We tend to think of a solvent molecule as having "a" set of charge densities around the molecule and a single dipole moment. But the values depend strongly on neighbour-neighbour interactions. In this app you choose a solvent (representing some typical classes) and choose nMols the number of solvent molecules you wish to look at. The relative Radius of the atoms can be lowered to give a simple stick model or raised to a space-filling model or in between. Your view of the molecules can be coloured either by atom type or (with the option selected) by charge. By looking at any atom you get a readout of its type and its charge.

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. Just point and click/slide on the menu options to change things.

Acknowledgments

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