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.
keywords in English:
ab initio molecular dynamics, ketocyanine dyes, GP GPU computations, explicit solvent modeling.
number of pulisher's sheets:
0,59
affiliation:
Wydział Chemii : Zakład Metod Obliczeniowych Chemii