In late February members of the group, Mike O’Connor, Alex Jones and Dr David Glowacki travelled to the rather picturesque alpine town of Engelberg in Switzerland for the annual winter school event organised by Anotole von Lilienfeld’s group at the University of Basel. The meeting gives a chance for researchers to congregate and discuss a given topic, which, on this occasion, was applications of Virtual Reality in science.
Engelberg, a skiing town nestled in the Uri Alps below mount Titlis, provided a spectacular setting. The venue was a working Benedictine Monastery founded there in the 12th Century (it was rebuilt after a fire in 1729) with an attached Chapel complete with bone relics.
The theme allowed for a diverse programme of speakers: Christian Wagner showed some of his teams work on manipulating single molecules using scanning probe microscopy; Lilian Witthauer demonstrated new VR tools for planning surgical procedures; Alain Vaucher exhibited a real-time interactive semi-empirical quantum chemistry application using haptic feedback devices (http://www.reiher.ethz.ch/software/scine.html) on behalf of the Reiher Research Group and Ruben Garcia presented a platform-agnostic VR tool for use in conjunction with the computational materials repository Nomad (https://www.nomad-coe.eu/). Dr Glowacki presented the diverse work of current group members and placed todays explorations in VR in a historical context going right back to Ivan Sutherland’s famous 1965 essay ‘The Ultimate Display’.
It was exciting to see other research groups starting to invest in developing virtual reality solutions to their problems and discuss the possibilities and challenges of this new technological frontier. Of particular note was that each speaker provided a demonstration of their work where possible, making for a highly interactive and engaging discussion of ideas.
We demonstrated our latest multi-person installation of Nano Simbox VR (https://arxiv.org/abs/1801.02884) giving a chance for people to collaboratively interact with and manipulate real-time molecular dynamics of chemical systems. On display were the usual favourites of playing catch with buckminsterfullerenes, tying knots in small peptides and threading methane molecules through nanotubes. In addition, we also demonstrated our capability for more complex systems including drug binding simulations of betalactamase, the trefoil knotted protein MJ0366 and real-time semi-empirical dynamics of OH + Propyne (an ongoing collaboration with the aforementioned Reiher group).
This unique workshop in an unforgettable setting has created new relationships with other research groups, as well as strengthening existing ones, and we expect to begin building collaborations and sharing expertise to accelerate our research in this exciting field.