Building a National Distributed e-Infrastructure–PL-Grid

Volume 7136 of the series Lecture Notes in Computer Science pp 276-284

Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic Solvents

  • Andrzej EilmesAffiliated withLancaster UniversityFaculty of Chemistry, Jagiellonian University

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Ab initio Molecular Dynamics simulations of a ketocyanine dye in explicit solvents have been performed on a GP GPU Nvidia accelerators. The effects of single, double or dynamic precision used in calculations has been discussed. Accumulated Molecular Dynamics trajectories have been analyzed with the focus on orbital energies relevant for absorption spectra.


Ab initio Molecular Dynamics GP GPU computations ketocyanine dyes explicit solvent modeling