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 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 latest release using conda:
conda install -c conda-forge faunus
Or build development branch from source.
- latest release
- development branch
- installed version: type
faunus-manual
Copyright 2002-2021 Mikael Lund
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The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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