Guido Reina

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We present a novel visualization method for mono-and dipolar molecular simulations from thermodynamics that takes advantage of modern graphics hardware to interactively render specifically tailored glyphs. Our approach allows domain experts to visualize the results of molecular dynamics simulations with a higher number of particles than before and(More)
A current research topic in molecular thermodynamics is the condensation of vapor to liquid and the investigation of this process at the molecular level. Condensation is found in many physical phenomena, e.g. the formation of atmospheric clouds or the processes inside steam turbines, where a detailed knowledge of the dynamics of condensation processes will(More)
Molecular dynamics simulations are a principal tool for studying molecular systems. Such simulations are used to investigate molecular structure, dynamics, and thermodynamical properties, as well as a replacement for, or complement to, costly and dangerous experiments. With the increasing availability of computational power the resulting data sets are(More)
Particle-based simulations are a popular tool for researchers in various sciences. In combination with the availability of ever larger COTS clusters and the consequently increasing number of simulated particles the resulting datasets pose a challenge for real-time visualization. Additionally the semantic density of the particles exceeds the possibilities of(More)
The global scheduler of a current GPU distributes thread blocks to symmetric multiprocessors (SM), which schedule threads for execution with the granularity of a warp. Threads in a warp execute the same code path in lockstep, which potentially leads to a large amount of wasted cycles for divergent control flow. In order to overcome this general issue of(More)
In this paper a new method for the non-invasive adaptation of user interfaces is presented. The main idea is not to implement the user interface toolkit as an API, but instead as an object file that redefines the functionality of the API of an already existing toolkit in a generic way based on a so-called preloading technique. Compared to common approaches,(More)
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a 10(6) particles were conducted with a massively parallel MD program. This leads to reliable statistics and makes nucleation rates down to the order of 10(30) m(-3) s(-1) accessible to(More)
We propose a flexible approach for the visualization of large, high-dimensional datasets. The raw, highdimensional data is mapped into an abstract 3D distance space using the FastMap algorithm, which helps, together with other linear preprocessing steps, to make changes to the resulting 3D representation within a few seconds. Thus exploration of such(More)