Estimating thermodynamic expectations and free energies in expanded ensemble simulations: Systematic variance reduction through conditioning
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Estimating thermodynamic expectations and free energies in expanded ensemble simulations: Systematic variance reduction through conditioning
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 19, Pages 194101
Publisher
AIP Publishing
Online
2017-05-16
DOI
10.1063/1.4983164
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Optimally Adjusted Mixture Sampling and Locally Weighted Histogram Analysis
- (2017) Zhiqiang Tan JOURNAL OF COMPUTATIONAL AND GRAPHICAL STATISTICS
- Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method
- (2016) Adrien Lesage et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Using Bayes formula to estimate rates of rare events in transition path sampling simulations
- (2015) Pierre Terrier et al. JOURNAL OF CHEMICAL PHYSICS
- Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
- (2014) Lingling Cao et al. JOURNAL OF CHEMICAL PHYSICS
- Accelerated weight histogram method for exploring free energy landscapes
- (2014) V. Lindahl et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
- (2014) Christoph Junghans et al. Journal of Chemical Theory and Computation
- Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations
- (2014) Michel A. Cuendet et al. Journal of Chemical Theory and Computation
- The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask
- (2014) Jeffrey Comer et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Path Factorization Approach to Stochastic Simulations
- (2014) Manuel Athènes et al. PHYSICAL REVIEW LETTERS
- Estimating time-correlation functions by sampling and unbiasing dynamically activated events
- (2012) Manuel Athènes et al. JOURNAL OF CHEMICAL PHYSICS
- Optimal pairwise and non-pairwise alchemical pathways for free energy calculations of molecular transformation in solution phase
- (2012) Tri T. Pham et al. JOURNAL OF CHEMICAL PHYSICS
- Theory of binless multi-state free energy estimation with applications to protein-ligand binding
- (2012) Zhiqiang Tan et al. JOURNAL OF CHEMICAL PHYSICS
- Improving the efficiency of extended ensemble simulations: The accelerated weight histogram method
- (2012) Jack Lidmar PHYSICAL REVIEW E
- Replica exchange and expanded ensemble simulations as Gibbs sampling: Simple improvements for enhanced mixing
- (2011) John D. Chodera et al. JOURNAL OF CHEMICAL PHYSICS
- Does Waste Recycling Really Improve the Multi-Proposal Metropolis–Hastings algorithm? an Analysis Based on Control Variates
- (2009) Jean-Françcois Delmas et al. JOURNAL OF APPLIED PROBABILITY
- Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables
- (2009) Jérome Hénin et al. Journal of Chemical Theory and Computation
- Adaptive biasing force method for scalar and vector free energy calculations
- (2008) Eric Darve et al. JOURNAL OF CHEMICAL PHYSICS
- Statistically optimal analysis of samples from multiple equilibrium states
- (2008) Michael R. Shirts et al. JOURNAL OF CHEMICAL PHYSICS
- Long-time convergence of an adaptive biasing force method
- (2008) Tony Lelièvre et al. NONLINEARITY
- Dynamical mean-field theory study of Nagaoka ferromagnetism
- (2008) Hyowon Park et al. PHYSICAL REVIEW B
- Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
- (2008) Alessandro Laio et al. REPORTS ON PROGRESS IN PHYSICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started