Computer Simulation of LiquidsComputer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. They can be used to evaluate approximate theories of liquids, and to provide detailed information on the structure and dynamics of model liquids at the molecular level. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods. The first four chapters describe these methods in detail, and provide the essential background in intermolecular forces and statistical mechanics. Chapters 5 and 6 emphasize the practical aspects of writing efficient programs and analysing the simulation results. The remaining chapters cover advanced techniques, nonequilibrium methods, Brownian dynamics, quantum simulations, and some important applications. FORTRAN code is presented in the text. 
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periodic boundary conditions and the code are explained in this book.
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Classic book about computer simulation! MC and MD are all here in details. Best computer simulation book ever, although mainly dealing with classical methods and in Fortran.
Contents
Latin Alphabet  1 
B second virial coefficient 1 4  8 
n possible outcome or state label 4  26 
STATISTICAL MECHANICS  33 
mm Wigner rotation matrix 2  56 
O octopole moment 1 3  57 
MOLECULAR DYNAMICS  71 
P total linear momentum 2  72 
ADVANCED SIMULATION TECHNIQUES  212 
NONEQUILIBRIUM MOLECULAR DYNAMICS  240 
P projection operator 9  265 
QUANTUM SIMULATIONS  270 
SOME APPLICATIONS  286 
APPENDIX A COMPUTERS AND COMPUTER  320 
APPENDIX B REDUCED UNITS  327 
FOURIER TRANSFORMS  336 
MONTE CARLO METHODS  110 
g constraint force 3  126 
molecular moment of inertia 2  135 
SOME TRICKS OF THE TRADE  140 
0 instantaneous pressure 24  171 
HOW TO ANALYSE THE RESULTS  182 
? instantaneous pressure tensor 2  185 
T molecular separation 1 3  340 
APPENDIX F PROGRAM AVAILABILITY  343 
APPENDIX G RANDOM NUMBERS  345 
352  
383  
385  
Common terms and phrases
algorithm angles ANINT applied approximation atoms bond lengths Brownian dynamics calculated canonical ensemble centre of mass Chapter chemical potential collision components computer simulation configuration conservation constant constraint coordinates correlation functions cutoff defined density derivatives discussed distribution function ensemble average equations of motion estimate evaluation example fluctuations fluid forces FORTRAN Fourier transform free energy given Hamiltonian hard spheres integral interactions involve kinetic lattice LennardJones LennardJones potential linear molecules liquid loop Markov chain matrix MD simulation method microcanonical ensemble minimum image molecular dynamics molecules momenta momentum Monte Carlo neighbours obtained orientation pair potential parameters particle periodic boundary conditions perturbation phase space positions potential energy pressure properties quantities quantum quaternions random number rotational RX(I RXIJ RZIJ sampling Section simple simulation box sitesite solution spherical statistical step structure surface technique temperature thermodynamic trajectories transport coefficients values variables vector Verlet virial zero