\documentclass[11pt,a4paper,dvips,twoside]{book} \usepackage[latin1]{inputenc} \usepackage{amsmath} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{graphicx} \usepackage{epsfig} % \usepackage{german} \usepackage{setspace} \renewcommand{\baselinestretch}{1.5} \bibliographystyle{prsty} \title{Calculating equilibrium free energies with nonequilibrium path sampling methods} \author{Harald Oberhofer} \begin{document} \pagenumbering{roman} % \maketitle \input{src/title.tex} \cleardoublepage \input{src/acknowl.tex} \cleardoublepage \input{src/abstracts.tex} \cleardoublepage \tableofcontents \listoffigures \listoftables \newpage \cleardoublepage \pagenumbering{arabic} \chapter{Introduction} \input{src/intro.tex} \chapter{Theory} \label{theory} \input{src/theorygen.tex} \section{Thermodynamics: free rnergy} \input{src/freeenergy.tex} \section{The Jarzynski theorem} \label{jarzgeneral} \input{src/jarzgeneral.tex} \chapter[Previous efforts]{Previous efforts to achieve better sampling with Jarzynski's equality} \label{previous} \input{src/effortsgeneral.tex} \section{A sketch of Sun's method} \input{src/effortssun.tex} \section{Other methods} \input{src/effortsother.tex} \chapter{Methods} \label{methods} \input{src/methodsgeneral.tex} \section{Transition path sampling} \label{methodstps} \input{src/methodstps.tex} \section{Umbrella Sampling} \label{methodsumb} \input{src/methodsumb.tex} \section{Wang-Landau sampling} \label{methodswanlan} \input{src/methodswal.tex} \section[Comparing umbrella and Wang-Landau sampling]{A comparison between umbrella sampling and Wang-Landau sampling in the context of paths sampling} \label{methodscomp} \input {src/methodscomp.tex} \section{General simulation details} \input{src/details.tex} \chapter{Dragged harmonic oscillator} \label{mypot} \input{src/dhogeneral.tex} \section{General remarks} \label{simplegeneral} \input{src/simplegeneral.tex} \section{Analytical solution} \label{simpleanalytical} \input{src/simpleanalytical.tex} \section{Simulations} \subsection{Straightforward simulation} \input{src/simmystraight.tex} \subsection{Wang-Landau sampling simulation} \input{src/simmywal.tex} \subsection{Umbrella sampling simulation} \label{mypotumb} \input{src/mypotumb.tex} \input{src/simmyumb.tex} % \section{Conclusion} % \input{src/myconc.tex} \chapter[Sun's model]{Double well to single well transition (Sun's model)} \label{sunpot} \input{src/sunint.tex} \section{General remarks} \label{sungeneral} \input{src/sungeneral.tex} \section{Simulations} \label{sunsim} \subsection{Straightforward simulation} \input{src/simsunstraight.tex} \subsection{Wang-Landau sampling simulation} \input{src/simsunwal} \subsection{Umbrella sampling simulation} \label{sunpotumb} \input{src/sunpotumb.tex} \input{src/simsunumb.tex} % \section{Conclusion} % \input{src/sunconc.tex} \chapter{Comparison with non-Jarzinsky methods} \label{comp} \input{src/nonjcomp.tex} \chapter{Final remarks} \input{src/finalconc.tex} \newpage \appendix % \pagenumbering{alph} \chapter{Adiabatic invariants} \label{adiabinv} \input{src/adiabinv.tex} \chapter{Tables} \label{tables} \input{src/tables.tex} \bibliography{src/bibliography} \end{document}