Faunus - a flexible framework for Monte Carlo simulation

• Autoři: STENQVIST Bjoern; THURESSON Axel; KURUT Anil; VÁCHA Robert; LUND Mikael
• Rok publikování: 2013
• Druh: Článek v odborném periodiku
• Časopis / Zdroj: Molecular Simulation
• Fakulta / Pracoviště MU: Středoevropský technologický institut
• www: http://www.tandfonline.com/doi/pdf/10.1080/08927022.2013.828207#.UyrHqYV-n7M
• Doi: https://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.

Související projekty

• CEITEC - středoevropský technologický institut
• SYLICA - Synergies of Life and Material Sciences to Create a New Future