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| Ïîèñê ïî óêàçàòåëÿì |
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| Haile J.M. — Molecular Dyanmics Simualtion: Elementary Methods |
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| Ïðåäìåòíûé óêàçàòåëü |
a priori probability 49 68
a priori probability 49 68
Abbreviations, table of 469
Acceleration 39
Acceleration, initial values of 203 385 458—459
Acceleration, initial values of 203 385 458—459
Accuracy see also "Bias" "Errors in systematic"
Accuracy see also "Bias" "Errors in systematic"
Accuracy of theories 20
Accuracy versus precision 180
Adelard of Bath 8
Adelard of Bath 8
Air, properties of 463
Air, properties of 463
Alder — Wainwright algorithm 113—114
Alder — Wainwright algorithm 113—114
Argon, potential parameters for 462
Argon, potential parameters for 462
Argon, properties of 31 463
Argon, properties of 31 463
Argon, second virial coefficient of 218—219
Argon, second virial coefficient of 218—219
Autocorrelation functions 278 319 see correlation
Autocorrelation functions 278 319 see correlation
Autocorrelation functions stress 293—296 305—306
Autocorrelation functions velocity 233 282—291
Autocorrelation functions, calculational algorithms for 284—287
Autocorrelation functions, calculational algorithms for 284—287
Autocorrelation functions, code for computing 399—410
Autocorrelation functions, definition of 278
Autocorrelation functions, derivatives of 280—281
Autocorrelation functions, long-time tails of 289—291 303 306
Autocorrelation functions, short-time behavior of 281—282 323
Autocorrelation functions, uncertainties in 287—289 295—296
Average ensemble 14 51 341 343
Average ensemble 14 51 341 343
Average for velocity-dependent quantities 67 335
Average for velocity-dependent quantities 67 335
Average of reciprocal kinetic energy 236—237 272 346
Average of reciprocal kinetic energy 236—237 272 346
Average running 132—134 208 250
Average running 132—134 208 250
Average sample 72 77 101 134 143
Average time 15 51 60 62—63 70—72 94 131 212 219 225
Average time 15 51 60 62—63 70—72 94 131 212 219 225
Average trajectory 72—77 101
Average trajectory 72—77 101
Average, expected 73—76 101
Average, expected 73—76 101
Avogadro's number 462
Avogadro's number 462
Axilrod — Teller potential 223
Axilrod — Teller potential 223
B-flow 51 54
B-flow 51 54
Baltimore lectures see "Thomson's Baltimore lectures"
Baltimore lectures see "Thomson's Baltimore lectures"
Bias 74 136 see "Errors in systematic"
Bias 74 136 see "Errors in systematic"
Bias in Monte Carlo 14
Boltzmann constant 462
Boltzmann constant 462
Boltzmann factor 14
Boltzmann factor 14
Boublik — Nezbeda equation 129 144
boundary conditions 12—13 85 see
boundary conditions 12—13 85 see
Box — Muller procedure 117 143
Brownian dynamics 13 18—19
Brownian dynamics 13 18—19
bulk modulus 294 see isothermal"
bulk modulus 294 see isothermal"
Calculable dynamics 2 123
Calculable dynamics 2 123
canonical ensemble see "Ensemble NVT"
canonical ensemble see "Ensemble NVT"
Carnahan — Starling equation 129 144 146 437
Carnahan — Starling equation 129 144 146 437
Cell translation vector 81—84 102 194
Cell translation vector 81—84 102 194
Central limit theorem 78 98 143—144
Central limit theorem 78 98 143—144
Check sums 368
Check sums 368
chemical potential 63 103 244 352
Chemical potential via test particle method 246—253 274 346—350
Chemical potential via test particle method 246—253 274 346—350
Chi-squared 136—137 144 146 214 219
Chi-squared 136—137 144 146 214 219
Coarse graining 80 132—135 143 219
Coarse graining 80 132—135 143 219
Coefficient of rigidity 294
Collective correlations 291—296
Collective correlations 291—296
Collisions effect on trajectory stability 54—59 91
Collisions effect on trajectory stability 54—59 91
Collisions of hard spheres 105—110 321—322 422—427
Collisions, elastic 54 104
Collisions, elastic 54 104
Collisions, table of 111—112 113 424—425
Collisions, table of 111—112 113 424—425
Collisions, three-body 124—126
Collisions, three-body 124—126
Collisions, time between (interval) 100 212 322
Collisions, time between (interval) 100 212 322
Collisions, time of 108—110 142—143 426—427
Collisions, time of 108—110 142—143 426—427
Compiler effects on results 174—177
Compiler effects on results 174—177
Compiler to test for systematic errors 139 216 222
Compiler to test for systematic errors 139 216 222
Compressibility factor 127—129 131—135 138 144—145 see "Virial"
Compressibility factor 127—129 131—135 138 144—145 see "Virial"
Compressibility, adiabatic 86 237—240 243 269—270 463
Compressibility, adiabatic 86 237—240 243 269—270 463
Compressibility, isothermal 146 243 269—270 273 294
Compressibility, isothermal 146 243 269—270 273 294
Configuration space 11 43
Configuration space 11 43
Conservation principles 87—91 131 212
Conservation principles 87—91 131 212
Conserved quantities angular momentum 89
Conserved quantities angular momentum 89
Conserved quantities energy 87—88 105 131 142—143 163—165 220
Conserved quantities energy 87—88 105 131 142—143 163—165 220
Conserved quantities linear momentum 88—89 105 131 142
Conserved quantities linear momentum 88—89 105 131 142
Conserved quantities particle number (mass) 87 131
Conserved quantities particle number (mass) 87 131
Constants, values for selected 462
Constants, values for selected 462
Conversion factors 462
Conversion factors 462
Corrections to properties for conserved momentum 89
Corrections to properties for conserved momentum 89
Corrections to properties for long-range interactions 191 226—230 234 248—249 269 271—272 445
Corrections to properties for long-range interactions 191 226—230 234 248—249 269 271—272 445
Corrections to properties for shifted-force 193 228
Correlation see also "Time correlation
Correlation coefficient 79 102
Correlation coefficient 79 102
Correlation serial 78 80 132 212
Correlation time, periodic 86—87 289
Correlation time, periodic 86—87 289
Correlation, auto see "Autocorrelation functions"
Corresponding states 31 112
Corresponding states 31 112
Coupling parameter method 253—260
Coupling parameter method 253—260
Coupling parameter, form of 256—257
| Coupling parameter, form of 256—257
Cross-correlation function 278 320
Cross-correlation function 278 320
Cutoff distance 191 248—249 269
Cutoff distance 191 248—249 269
Delta symbol 261—262 273 311—312 314 316 327—331
Delta symbol 261—262 273 311—312 314 316 327—331
density 112 199 see
density 112 199 see
Density of states 341 343
Density of states 341 343
Density, local 263 310 316 327 331
Density, local 263 310 316 327 331
Density-density correlations 310—316
Density-density correlations 310—316
Deterministic dynamics 2 123
Deterministic dynamics 2 123
Diagnostics on codes 146 221—223
Diagnostics on codes 146 221—223
Diffusion coefficient, mutual 303—305
Diffusion coefficient, self 128 296—298 302—304 321—323 326
Diffusion coefficient, values of 463
Diffusion coefficient, values of 463
Diffusion equation 296—297 320
Diffusion equation 296—297 320
Dissipative forces 47
Dissipative forces 47
Distribution of atoms in space 260—265
Distribution of atoms in space 260—265
Distribution of atoms in space and time 310—316
Distribution of atoms in space and time 310—316
Distribution of properties 67—70
Distribution of properties 67—70
Distribution of velocities see "Velocity distribution"
Distribution of velocities see "Velocity distribution"
Duration of simulations 71 131 135 145 211 219 221
Duration of simulations 71 131 135 145 211 219 221
Dynamics, Brownian 13 18—19
Dynamics, Brownian 13 18—19
Dynamics, calculable 2 123
Dynamics, calculable 2 123
Dynamics, deterministic 2 91 123
Dynamics, deterministic 2 91 123
Dynamics, Hamiltonian 40—42
Dynamics, Hamiltonian 40—42
Dynamics, hierarchy of 46
Dynamics, hierarchy of 46
Dynamics, Langevin 13 18
Dynamics, Langevin 13 18
Dynamics, Newtonian 38—40 42
Dynamics, Newtonian 38—40 42
Dynamics, nonlinear 2 59 91 157
Dynamics, nonlinear 2 59 91 157
Dynamics, predictable 2 123
Dynamics, predictable 2 123
Dynamics, stochastic 18—19
Dynamics, stochastic 18—19
Einstein relations 296—299
Einstein relations 296—299
Einstein relations for self-diffusion 297—298 320—321
Einstein relations for viscosity 298 306—310 323—325
Elastic collisions 54 104
Elastic collisions 54 104
Energy configurational internal 225—229 270 273
Energy configurational internal 225—229 270 273
Energy of ODHO 44—45 155—157
Energy of ODHO 44—45 155—157
Energy, conservation of, to test algorithms 155—157 163—166 211—212
Energy, conservation of, to test algorithms 155—157 163—166 211—212
Energy, fluctuations in see "Fluctuations"
Energy, fluctuations in see "Fluctuations"
Energy, kinetic 40 45 60—62 66 94 226 236—237 254—255 344 346
Energy, kinetic 40 45 60—62 66 94 226 236—237 254—255 344 346
Energy, potential 11 189 see intermolecular"
Energy, potential 11 189 see intermolecular"
Energy, total 40 42 45 192 199—200 211—212 225 245—246 254—259 340
Energy, total 40 42 45 192 199—200 211—212 225 245—246 254—259 340
Ensemble, average 14 51 341 343
Ensemble, average 14 51 341 343
Ensemble, molecular dynamics 89 340
Ensemble, molecular dynamics 89 340
Ensemble, NPT 138 166 244
Ensemble, NVE (microcanonical) 67—70 89 138 235—236 340—353
Ensemble, NVE (microcanonical) 67—70 89 138 235—236 340—353
Ensemble, NVT (canonical) 14 28 64—65 138 235—236 244 247 274
Ensemble, NVT (canonical) 14 28 64—65 138 235—236 244 247 274
entropy 63 67 103 243—246 253—260 275 341 352
entropy 63 67 103 243—246 253—260 275 341 352
Equations of motion 54 59
Equations of motion 54 59
Equations of motion for ODHO 43—44
Equations of motion for ODHO 43—44
Equations of motion, Hamilton's 41—42
Equations of motion, Hamilton's 41—42
Equations of motion, Newton's 15 38—39
Equations of motion, Newton's 15 38—39
Equations of motion, nonlinearities in 2 59 91 157
Equations of motion, nonlinearities in 2 59 91 157
Equations of state see also "Ideal gas" "Pressure"
Equations of state see also "Ideal gas" "Pressure"
Equations of state for hard spheres 127—129 144—145
Equations of state for hard spheres 127—129 144—145
Equations of state for Lennard-Jones 232 270—271
Equations of state for Lennard-Jones 232 270—271
Equilibration of hard spheres 113—114 117—123 131 413—415
Equilibration of hard spheres 113—114 117—123 131 413—415
Equilibration of soft spheres 204—209 211 380—381 440—441
Equilibration of soft spheres 204—209 211 380—381 440—441
Equilibrium 63
Equilibrium 63
Equilibrium, approach to see "Equilibration"
Equilibrium, approach to see "Equilibration"
Equilibrium, identification of 206—209
Equilibrium, identification of 206—209
Equipartition 66 131 207 212 221
Equipartition 66 131 207 212 221
Ergodic hypothesis 15—16 51
Ergodic hypothesis 15—16 51
Ergodic motion 51 53 102 108 167—172
Ergodic motion 51 53 102 108 167—172
Errors in finite-difference methods, control of 157 164 177
Errors in finite-difference methods, control of 157 164 177
Errors in finite-difference methods, effect of time-step on 155—157 163—165
Errors in finite-difference methods, effect of time-step on 155—157 163—165
Errors in finite-difference methods, global 151 178
Errors in finite-difference methods, global 151 178
Errors in finite-difference methods, local 151 182
Errors in finite-difference methods, local 151 182
Errors in finite-difference methods, propagation of 153—157
Errors in finite-difference methods, propagation of 153—157
Errors in finite-difference methods, round-off 149 151 153 163—164 174—179 221
Errors in finite-difference methods, round-off 149 151 153 163—164 174—179 221
Errors in finite-difference methods, truncation 149 151 153 158 163—164 174 177—178 182
Errors in finite-difference methods, truncation 149 151 153 158 163—164 174 177—178 182
Errors in properties, friendly 213
Errors in properties, friendly 213
Errors in properties, hidden 213—214 217
Errors in properties, hidden 213—214 217
Errors in properties, propagation of 146 269—270 274 360—364
Errors in properties, propagation of 146 269—270 274 360—364
Errors in properties, statistical 74 131—136 146 212—213 219 269—270
Errors in properties, statistical 74 131—136 146 212—213 219 269—270
Errors in properties, systematic 74 136—140 146 213—216 222
Errors in properties, systematic 74 136—140 146 213—216 222
Errors in time correlation functions 287—289
Errors in time correlation functions 287—289
Errors in trajectories 166—177
Errors in trajectories 166—177
Errors in trajectories, statistical 145
Errors in trajectories, statistical 145
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