Výsledky vyhledávání - "Pazúriková, Jana"

Report

Acceleration of Mean Square Distance Calculations with Floating Close Structure in Metadynamics Simulations

Autor: Pazúriková, Jana, Oľha, Jaroslav, Křenek, Aleš, Spiwok, Vojtěch

Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing the~simul

Externí odkaz: http://arxiv.org/abs/1801.02362

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Dissertation/ Thesis

Adaptivní model pro simulaci znečištění ovzduší

Autor: Pazúriková, Jana

Air pollution harms the environment and human welfare. Computer models and their simulation are useful tools for deeper understanding of processes behind as they quite accurately represent the dispersion and transformation of pollutants with advectio

Externí odkaz: http://www.nusl.cz/ntk/nusl-236487

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Report

Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures

Autor: Pazúriková, Jana

Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body problem of at

Externí odkaz: http://arxiv.org/abs/1402.7216

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Report

Parallel-in-time method for calculation of long-range electrostatic interactions

Autor: Pazúriková, Jana, Matyska, Luděk

Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space simulations, w

Externí odkaz: http://arxiv.org/abs/1309.1889

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