Faunus - a flexible framework for Monte Carlo simulation

Warning

This publication doesn't include Faculty of Sports Studies. It includes Central European Institute of Technology. Official publication website can be found on muni.cz.

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