Computer Simulation of LiquidsA first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a howto guide for specialists. The authors discuss the latest simulation techniques of molecular dynamics and the Monte Carlo methods as well as how to avoid common programming pitfalls. Theoretical concepts and practical programming advice are amply reinforced with examples of computer simulation in action and samples of Fortran code. The authors have also included a wide selection of programs and routines on microfiche to aid chemists, physicists, chemical engineers, and computer scientists, as well as graduate and advanced students in chemistry. 
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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
STATISTICAL MECHANICS  33 
MOLECULAR DYNAMICS  71 
MONTE CARLO METHODS  110 
SOME TRICKS OF THE TRADE  140 
HOW TO ANALYSE THE RESULTS  182 
ADVANCED SIMULATION TECHNIQUES  212 
NONEQUILIBRIUM MOLECULAR DYNAMICS  240 
QUANTUM SIMULATIONS  270 
APPENDIX A COMPUTERS AND COMPUTER  320 
APPENDIX B REDUCED UNITS  327 
FOURIER TRANSFORMS  336 
APPENDIX F PROGRAM AVAILABILITY  343 
APPENDIX G RANDOM NUMBERS  345 
352  
383  
SOME APPLICATIONS  286 
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Common terms and phrases
algorithm applied approach approximation atoms average becomes bond boundary calculated centre Chapter charge coefficients collision complete components computer simulation configuration consider constant constraint conventional coordinates correct correlation functions corresponding defined density depend derivatives described direct discussed distribution dynamics effects energy ensemble equations of motion estimate example factor field fluctuations fluid forces give given hard initial integral interactions interest involve lattice length LennardJones limit liquid matrix mean measured method molecular molecules Monte Carlo move neighbours normal obtained pair parameters particle particular periodic perturbation phase positions possible potential pressure probability problem properties quantities quantum mechanical random range represent sampling separation simple simulation solution space sphere statistical step structure surface technique temperature thermodynamic transform transition unit usual values variables vector velocities zero