Computer Simulation of Liquids

Front Cover
Clarendon Press, 1989 - History - 385 pages
10 Reviews
A first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a how-to 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

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
REFERENCES
352
INDEX
383
r position of molecule i relative to7 r r 1 3
385
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About the author (1989)

M. P. Allen is at University of Bristol. D. J. Tildesley is at University of Southampton.

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