Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers

Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers

In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a simple two-dimensional potential-energy surfaces (PES...

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Bibliographic Details
Main Authors: S. Alexis Paz, Cameron F. Abrams
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Computation
Subjects:
molecular dynamics
metadynamics
adaptive-biasing force algorithm
temperature-acceleration
on-the-fly parameterization
Online Access:http://www.mdpi.com/2079-3197/6/2/27

Internet

http://www.mdpi.com/2079-3197/6/2/27

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