Faunus - a flexible framework for Monte Carlo simulation
| Autoři | |
|---|---|
| Rok publikování | 2013 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Molecular Simulation |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | http://www.tandfonline.com/doi/pdf/10.1080/08927022.2013.828207#.UyrHqYV-n7M |
| Doi | http://dx.doi.org/10.1080/08927022.2013.828207 |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | Metropolis Monte Carlo; coarse graining; C plus plus scientific programming |
| Popis | Faunus is a set of building blocks or statistical mechanical Lego' for constructing molecular simulation programs to study complex solutions, including proteins, polymers, salts, phospholipid membranes, surfaces and/or rigid macro-molecules. Current focus is on Metropolis Monte Carlo (MC) algorithms with support for anisotropic particles (multipolar, polarisable and sphero-cylindrical) and a flexible Hamiltonian. The design is inherently modular and it is trivial to extend functionality to cover new interaction potentials, geometries or moves. In this study, we present basic features, C++ design principles and review- selected applications. The latter includes splined pair potentials, two-dimensional parallel tempering of protein mixtures and MC swap moves for modelling ion-specific effects without ions. |
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