Faunus is a C++14 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)
- Speciation moves (pKa prediction, Hofmeister effects, general equilibrium reactions etc.)
- Parallelise flat histogram method for sampling free energies along 1D/2D reaction coordinates
- Highy modular
- Free and open source
On macOS or Linux, install using conda:
conda install -c teokem faunus
Or build from source:
git clone https://github.com/mlund/faunus.git
cd faunus
cmake .
makeCopyright 2002-2018 Mikael Lund
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.