Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Theory of binless multi-state free energy estimation with applications to protein-ligand binding

(2012) Zhiqiang Tan et al.   JOURNAL OF CHEMICAL PHYSICS

Bayesian Estimation of Free Energies From Equilibrium Simulations

(2012) Michael Habeck   PHYSICAL REVIEW LETTERS

Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables

(2011) Jaegil Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence and error estimation in free energy calculations using the weighted histogram analysis method

(2011) Fangqiang Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Integral Equations in the Study of Polar and Ionic Interaction Site Fluids

(2011) Jesse J. Howard et al.   JOURNAL OF STATISTICAL PHYSICS

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Umbrella integration in two or more reaction coordinates

(2009) Johannes Kästner   JOURNAL OF CHEMICAL PHYSICS

Optimized convergence for multiple histogram analysis

(2009) Tristan Bereau et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

A direct multiple histogram reweighting method for optimal computation of the density of states

(2008) Michael K. Fenwick   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation