Spatial visualisation and an understanding of molecular dynamics are among the greatest hurdles in a chemistry degree. Traditional 2D representations are hardly capable of conveying how molecules move, deform and react in three-dimensional space. Existing VR approaches in chemistry education are also often costly, proprietary or no longer being actively developed.
VirtMolSim comes into its own here: At its heart is a bidirectional interface between VR hardware and the open-source software curcuma. Users manipulate molecules with haptic feedback in real time – changes have an immediate effect on the underlying simulation. The platform is designed for two scenarios: individual use with low-cost gaming hardware, and use in courses with high-end systems in the University Library’s (UB) mixed-reality lab.
From a didactic perspective, the project follows the principles of embodied learning and combines structural, dynamic and theoretical understanding. Students are not merely the target group, but are involved at every stage – from the initial concept through to technical development as student assistants, right up to active participation in the evaluation.
Implementation is divided into five work packages: from the needs analysis, through the development of the technical interface and hardware procurement, to full integration into teaching and a concept for subsequent use. The project is accompanied by a qualitative evaluation in collaboration with the Saxony Centre for Higher Education Didactics (HDS). Long-term effectiveness is ensured by open, documented code, a lecturer’s handbook and the project’s firm integration into the digital infrastructure of the University Library’s MR Lab.
The team:
- Dr Conrad Hübler (Project Leader; Institute of Physical Chemistry and University Library)
- M. Sc. Lena Bussmann Fuentes (Research Associate; Institute of Physical Chemistry, TUBAFdigital)
- Dipl.-Ing. Tobias Bräuer (University Library, from 1 October or 1 November)
- B. Sc. Gerd Gehrisch (Master’s student, research assistant)
- Anja Voigt (student assistant)
- Esha Kühn (student assistant)
Software
VirtMolSim is based on two closely integrated open-source projects: curcuma provides the simulation engine for molecular dynamics and quantum chemical calculations, whilst qurcuma provides the associated Qt-based interface for visualising and interactively controlling these calculations in real time. Both programmes are actively under development; regularly released binaries enable users to test the latest development versions directly.
Current milestone:
GPU acceleration (CUDA/ROCM) of Grimme’s GFN methods (Geometries, Frequencies, Non-covalent Interaction):[1] On a high-end gaming graphics card (RTX 5080), the molecular dynamics simulation of a polymer with 1,400 atoms runs at over 30 fps – fast enough for smooth, interactive real-time manipulation in VR.
[1] a) C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. b) S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989–2009. c) C. Bannwarth, S. Ehlert and S. Grimme, J. Chem. Theory Comput., 2019, 15, 1652–1671. d) S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665–15673
- Duration: 1 April 2026 – 31 March 2028
- Project partners: “Georgius Agricola” University Library
- Funding body: StIL – Foundation for Innovation in Higher Education Teaching!
