Faunus - a flexible framework for Monte Carlo simulation

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Authors	STENQVIST Bjoern THURESSON Axel KURUT Anil VÁCHA Robert LUND Mikael
Year of publication	2013
Type	Article in Periodical
Magazine / Source	Molecular Simulation
MU Faculty or unit	Central European Institute of Technology
Citation
web	http://www.tandfonline.com/doi/pdf/10.1080/08927022.2013.828207#.UyrHqYV-n7M
Doi	http://dx.doi.org/10.1080/08927022.2013.828207
Field	Physical chemistry and theoretical chemistry
Keywords	Metropolis Monte Carlo; coarse graining; C plus plus scientific programming
Description	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.
Related projects:	CEITEC - Central European Institute of Technology SYLICA - Synergies of Life and Material Sciences to Create a New Future