(189bh) Feasst: Free Energy and Advanced Sampling Simulation Toolkit

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with Metropolis, Wang-Landau and Transition-Matrix Monte Carlo methods [1-2]. FEASST is implemented in C++ and may be imported as a module within Python 2 or 3. FEASST is capable of simulating systems in the (semi-)grand canonical, isothermal-isobaric and canonical ensembles. The following potential models are also available: Kern-Frenkel patchy particles, screened and long-range electrostatics with Ewald, Lennard-Jones, square well and tabular potentials. Many more features are planned for release including expanded ensembles in temperature and alchemical transformations, configurational bias, geometric cluster algorithm, aggregation volume bias, confinement and Mayer-sampling Monte Carlo.

[1] H.W. Hatch, et al., J. Res. Natl. Inst. Stan., 123, 123004 (2018). https://doi.org/10.6028/jres.123.004
[2] https://pages.nist.gov/feasst/