István Lorentz

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We present a combination of methods addressing the molecular distance problem, implemented on a graphic processing unit. First, we use geometric build-up and depth-first graph traversal. Next, we refine the solution by simulated annealing. For an exact but sparse distance matrix, the build-up method reconstructs the 3D structures with a root-mean-square(More)
Fast and accurate determination of the 3D structure of molecules is essential for better understanding their physical, chemical, and biological properties. We focus on an existing method for molecular structure determination: restrained molecular dynamics with simulated annealing. In this method a hybrid function, composed by a physical model and(More)
We discuss massively parallel implementation issues of the following heuristic optimization methods: Evolution Strategy , Genetic Algorithms, Harmony Search, and Simulated Annealing. For the first time, we implement these algorithms on the Connex architecture, a recently designed array of 1024 processing elements. We use the Vector-C programming environment(More)
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