Faunus is a molecular simulation package for Metropolis Monte Carlo simulations of molecular systems. Below is a brief overview of features:
- Canonical, Grand Canonical, Isobaric-Isothermal, Gibbs 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
- Support for Langevin dynamics
- Highy modular
- Free and open source
On macOS or Linux, install latest release using conda:
conda install -c conda-forge faunus
Or build from source. You may also click the Dev Containers Open banner at the top of this page to load the project in a Linux environment in Visual Studio Code.
- Online version
- Locally installed version: type
faunus-manual
Copyright 2002-2023 Mikael Lund
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