What is it?
Faunus is a C++/Python framework for molecular simulations. Focusing on Metropolis Monte Carlo techniques for studies of charged macro-molecules in aqueous solutions, we provide example programs for:
- Protein-protein interactions in salt solutions (pmf, free energy surfaces, virial coefficients)
- Proton fluctuations (pka predictions, charge regulation, ionization states)
- Coarse Grained manybody simulations and phase equilibria.
- Canonical, Grand Canonical, Isobaric-Isothermal statistical mechanical ensembles
- General hamiltonian parallel tempering (temperature, screening length, bonds etc.)
- Hofmeister and ion-specific effects
- 4D simulations on a hypersphere
Is it free?
Yes - Faunus is released under the GNU Public Licence (GPL). Should you find it useful we would appreciate citation of the paper on the right side of this page.
I'm not a programmer - can I still use it?
Maybe - we provide many example programs, ready to use. Positive to new collaborations we can also help out creating tailored simulation programs.