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FEASST: Free Energy and Advanced Sampling Simulation Toolkit

Published

Author(s)

Harold W. Hatch, Nathan Mahynski, Vincent K. Shen

Abstract

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. FEASST is implemented in C++ and may be imported as a module within Python 2 or 3.
Citation
Journal of Research (NIST JRES) -
Volume
123

Keywords

advanced sampling, flat histogram, free energy, molecular simulation software, Monte Carlo.

Citation

Hatch, H. , Mahynski, N. and Shen, V. (2018), FEASST: Free Energy and Advanced Sampling Simulation Toolkit, Journal of Research (NIST JRES), National Institute of Standards and Technology, Gaithersburg, MD, [online], https://doi.org/10.6028/jres.123.004 (Accessed July 31, 2021)
Created March 1, 2018, Updated November 10, 2018