U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

PUBLICATIONS

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
NIST Pub Series
Journal of Research (NIST JRES)
Pub Type
NIST Pubs

Download Paper

DOI Link

Keywords

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

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 December 12, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created March 1, 2018, Updated November 10, 2018