Faunus - a flexible framework for Monte Carlo simulation

Investor logo
Investor logo

Warning

This publication doesn't include Faculty of Education. 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:

You are running an old browser version. We recommend updating your browser to its latest version.