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A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

Glowacki, David R.; O'Connor, Michael; Calabro, Gaetano; Calabró, Gaetano; Price, James; Tew, Philip; Mitchell, Thomas; Hyde, Joseph; Tew, David; Tew, David P.; Coughtrie, David J; Coughtrie, David J.; McIntosh-Smith, Simon

Authors

David R. Glowacki

Michael O'Connor

Gaetano Calabro

Gaetano Calabró

James Price

Philip Tew

Tom Mitchell Tom.Mitchell@uwe.ac.uk
Associate Professor in Creative Technologies

Joseph Hyde

David Tew

David P. Tew

David J Coughtrie

David J. Coughtrie

Simon McIntosh-Smith



Abstract

© the Partner Organisations 2014. With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360°atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude. This journal is

Journal Article Type Article
Publication Date 2014
Journal Faraday Discussions
Print ISSN 1359-6640
Electronic ISSN 1364-5498
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 169
Pages 63-87
APA6 Citation Coughtrie, D. J., Tew, D. P., CalabrĂ³, G., Glowacki, D. R., Glowacki, D. R., O'Connor, M., …McIntosh-Smith, S. (2014). A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors. Faraday Discussions, 169, 63-87. https://doi.org/10.1039/c4fd00008k
DOI https://doi.org/10.1039/c4fd00008k
Keywords GPU-accelerated, audiovisual framework, interaction, molecular dynamics, consumer depth sensors
Publisher URL http://dx.doi.org/10.1039/C4FD00008K
Additional Information Additional Information : First published online 19 Mar 2014

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