Monte Carlo molecular simulations with FEASST version 0.25.1.

Area of Science:

• Computational physics and chemistry
• Materials science
• Software engineering

Background:

• Particle-based simulations are crucial for understanding complex systems.
• Existing software packages often lack flexibility and extensibility.
• The development of robust simulation tools is essential for scientific advancement.

Purpose of the Study:

• To introduce FEASST (Fast Equilibrium And Self-assembly Simulation Tool), an open-source Monte Carlo software package.
• To detail the unique features and object-oriented design of FEASST.
• To provide comprehensive documentation and tutorials for users.

Main Methods:

• Utilizing Monte Carlo methods, including flat-histogram grand canonical ensemble, Gibbs ensemble, and Mayer-sampling simulations.
• Implementing an object-oriented design for enhanced flexibility and interoperability.
• Supporting anisotropic models and parallelization for efficient computation.

Main Results:

• FEASST enables the study of phase equilibrium, self-assembly, aggregation, gelation, and adsorption.
• The software supports a variety of advanced simulation techniques.
• Version 0.25.1 includes benchmarks, tutorials, and user guidelines.

Conclusions:

• FEASST offers a powerful, flexible, and extensible platform for particle-based simulations.
• Its design facilitates community contributions and software interoperability.
• The package empowers researchers to tackle complex problems in diverse scientific domains.