Simulation of Ionic Copolymers by Molecular Dynamics
Dzięcielski M.1, Knychała P.2, Banaszak M.3
- 1Faculty of Geographical and Geological Sciences, Adam Mickiewicz University
ul. Krygowskiego 10, 61-680 Poznań, Poland
- 2Faculty of Polytechnic, The President Stanislaw Wojciechowski University School of Applied Sciences in Kalisz
ul. Nowy Świat 4, 62-800 Kalisz, Poland
- 3Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznan, Poland
Computational Methods in Science and Technology, 22 (4), pp.187-196, 2016
DOI:: 10.12921/cmst.2016.0000055
Abstract:
Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.
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