RESEARCH ARTICLE Faunus { A Flexible Framework for Monte Carlo Simulation

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, sphero-cylindrical) and a exible Hamiltonian. The design is inherently modular and it is trivial to extend functionality to cover new interaction potentials, geometries or moves. In this paper 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 specic eects without ions. programming.

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