This repository has now been merged with the main Faunus code at http://github.com/mlund/faunus.
Faunus is a C++ framework for Metropolis Monte Carlo simulations of molecular systems. Below is a brief overview of features:
- Canonical, Grand Canonical, Isobaric-Isothermal statistical mechanical ensembles
- General hamiltonian parallel tempering (temperature, screening length, bonds etc.)
- Anisotropic atoms (multipoles, sphero-cylinders, capped particles)
- Ion titration moves (pKa prediction, Hofmeister effects etc.)
- Highy modular
- Free and open source
On mac or linux, install using conda:
$ conda install -c teokem faunus
http://mlund.github.io/neofaunus
Faunus - A Framework for Molecular Modelling Copyright (C) 2002-2018 Mikael Lund
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.