The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, public domain software to conduct molecular and particle-based simulations with Monte Carlo methods. FEASST can be used to simulate a wide variety of materials and physical phenomena including fluid phase equilibrium, self-assembly and aggregation of biological materials, colloids, polymers, ionic liquids and other complex fluids. FEASST supports many simulation methodologies, thermodynamic ensembles, interaction potentials and Monte Carlo trials with checkpointing and parallelization using input text files, a Python interface and a C++ interface.
While flat-histogram Monte Carlo simulations have been shown to be a promising method for the direct calculation of complex fluid phase behavior with a variety of applications, most open-source Monte Carlo simulation packages do not support this method. We have therefore made FEASST available to the public to facilitate adoption by the broader simulation community. FEASST has been used in 20 or more publications so far, and continues to grow.
Make advanced sampling and flat histogram molecular simulation methods more accessible to the public.
FEASST has been continuously updated over many years, with plans to add more features in the future. A current summary of the techniques available at the time of this writing (FEASST v0.24.1 on 11/17/2023) is as follows:
Monte Carlo simulations techniques:
Monte Carlo trials