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

Fangqiang Zhu Gerhard Hummer

Published in: J. Comput. Chem. (2012)

Keyphrases

error estimation
histogram analysis
dynamic programming
similarity measure
support vector machine
pairwise
cross validation
free energy
machine learning
high quality
objective function
lower bound
feature vectors
upper bound
least squares
unsupervised learning