√лавна€    Ex Libris     ниги    ∆урналы    —татьи    —ерии     аталог    Wanted    «агрузка    ’удЋит    —правка    ѕоиск по индексам    ѕоиск    ‘орум   
blank
јвторизаци€

       
blank
ѕоиск по указател€м

blank
blank
blank
 расота
blank
Haile J.M. Ч Molecular Dyanmics Simualtion: Elementary Methods
Haile J.M. Ч Molecular Dyanmics Simualtion: Elementary Methods

„итать книгу
бесплатно

—качать книгу с нашего сайта нельз€

ќбсудите книгу на научном форуме



Ќашли опечатку?
¬ыделите ее мышкой и нажмите Ctrl+Enter


Ќазвание: Molecular Dyanmics Simualtion: Elementary Methods

јвтор: Haile J.M.

јннотаци€:

Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.


язык: en

–убрика: ‘изика/

—татус предметного указател€: √отов указатель с номерами страниц

ed2k: ed2k stats

√од издани€: 1997

 оличество страниц: 512

ƒобавлена в каталог: 26.09.2009

ќперации: ѕоложить на полку | —копировать ссылку дл€ форума | —копировать ID
blank
ѕредметный указатель
a priori probability      49 68
a priori probability      49 68
Abbreviations, table of      469
Acceleration      39
Acceleration, initial values of      203 385 458Ч459
Acceleration, initial values of      203 385 458Ч459
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 Ч Wainwright algorithm      113Ч114
Alder Ч Wainwright algorithm      113Ч114
angular momentum      89Ч91
angular momentum      89Ч91
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      218Ч219
Argon, second virial coefficient of      218Ч219
Autocorrelation functions      278 319 see correlation
Autocorrelation functions      278 319 see correlation
Autocorrelation functions stress      293Ч296 305Ч306
Autocorrelation functions velocity      233 282Ч291
Autocorrelation functions, calculational algorithms for      284Ч287
Autocorrelation functions, calculational algorithms for      284Ч287
Autocorrelation functions, code for computing      399Ч410
Autocorrelation functions, definition of      278
Autocorrelation functions, derivatives of      280Ч281
Autocorrelation functions, long-time tails of      289Ч291 303 306
Autocorrelation functions, short-time behavior of      281Ч282 323
Autocorrelation functions, uncertainties in      287Ч289 295Ч296
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      236Ч237 272 346
Average of reciprocal kinetic energy      236Ч237 272 346
Average running      132Ч134 208 250
Average running      132Ч134 208 250
Average sample      72 77 101 134 143
Average time      15 51 60 62Ч63 70Ч72 94 131 212 219 225
Average time      15 51 60 62Ч63 70Ч72 94 131 212 219 225
Average trajectory      72Ч77 101
Average trajectory      72Ч77 101
Average, expected      73Ч76 101
Average, expected      73Ч76 101
Avogadro's number      462
Avogadro's number      462
Axilrod Ч Teller potential      223
Axilrod Ч 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 Ч Nezbeda equation      129 144
boundary conditions      12Ч13 85 see
boundary conditions      12Ч13 85 see
Box Ч Muller procedure      117 143
Brownian dynamics      13 18Ч19
Brownian dynamics      13 18Ч19
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 Ч Starling equation      129 144 146 437
Carnahan Ч Starling equation      129 144 146 437
Cell translation vector      81Ч84 102 194
Cell translation vector      81Ч84 102 194
Central limit theorem      78 98 143Ч144
Central limit theorem      78 98 143Ч144
Check sums      368
Check sums      368
chemical potential      63 103 244 352
Chemical potential via test particle method      246Ч253 274 346Ч350
Chemical potential via test particle method      246Ч253 274 346Ч350
Chi-squared      136Ч137 144 146 214 219
Chi-squared      136Ч137 144 146 214 219
Coarse graining      80 132Ч135 143 219
Coarse graining      80 132Ч135 143 219
Coefficient of rigidity      294
Collective correlations      291Ч296
Collective correlations      291Ч296
Collisions effect on trajectory stability      54Ч59 91
Collisions effect on trajectory stability      54Ч59 91
Collisions of hard spheres      105Ч110 321Ч322 422Ч427
Collisions, elastic      54 104
Collisions, elastic      54 104
Collisions, table of      111Ч112 113 424Ч425
Collisions, table of      111Ч112 113 424Ч425
Collisions, three-body      124Ч126
Collisions, three-body      124Ч126
Collisions, time between (interval)      100 212 322
Collisions, time between (interval)      100 212 322
Collisions, time of      108Ч110 142Ч143 426Ч427
Collisions, time of      108Ч110 142Ч143 426Ч427
Compiler effects on results      174Ч177
Compiler effects on results      174Ч177
Compiler to test for systematic errors      139 216 222
Compiler to test for systematic errors      139 216 222
Compressibility factor      127Ч129 131Ч135 138 144Ч145 see "Virial"
Compressibility factor      127Ч129 131Ч135 138 144Ч145 see "Virial"
Compressibility, adiabatic      86 237Ч240 243 269Ч270 463
Compressibility, adiabatic      86 237Ч240 243 269Ч270 463
Compressibility, isothermal      146 243 269Ч270 273 294
Compressibility, isothermal      146 243 269Ч270 273 294
Configuration space      11 43
Configuration space      11 43
Conservation principles      87Ч91 131 212
Conservation principles      87Ч91 131 212
Conserved quantities angular momentum      89
Conserved quantities angular momentum      89
Conserved quantities energy      87Ч88 105 131 142Ч143 163Ч165 220
Conserved quantities energy      87Ч88 105 131 142Ч143 163Ч165 220
Conserved quantities linear momentum      88Ч89 105 131 142
Conserved quantities linear momentum      88Ч89 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 226Ч230 234 248Ч249 269 271Ч272 445
Corrections to properties for long-range interactions      191 226Ч230 234 248Ч249 269 271Ч272 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      86Ч87 289
Correlation time, periodic      86Ч87 289
Correlation, auto      see "Autocorrelation functions"
Corresponding states      31 112
Corresponding states      31 112
Coupling parameter method      253Ч260
Coupling parameter method      253Ч260
Coupling parameter, form of      256Ч257
Coupling parameter, form of      256Ч257
Cross-correlation function      278 320
Cross-correlation function      278 320
Cutoff distance      191 248Ч249 269
Cutoff distance      191 248Ч249 269
Delta symbol      261Ч262 273 311Ч312 314 316 327Ч331
Delta symbol      261Ч262 273 311Ч312 314 316 327Ч331
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      310Ч316
Density-density correlations      310Ч316
Deterministic dynamics      2 123
Deterministic dynamics      2 123
Diagnostics on codes      146 221Ч223
Diagnostics on codes      146 221Ч223
Diffusion coefficient, mutual      303Ч305
Diffusion coefficient, self      128 296Ч298 302Ч304 321Ч323 326
Diffusion coefficient, values of      463
Diffusion coefficient, values of      463
Diffusion equation      296Ч297 320
Diffusion equation      296Ч297 320
Dissipative forces      47
Dissipative forces      47
Distribution of atoms in space      260Ч265
Distribution of atoms in space      260Ч265
Distribution of atoms in space and time      310Ч316
Distribution of atoms in space and time      310Ч316
Distribution of properties      67Ч70
Distribution of properties      67Ч70
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 18Ч19
Dynamics, Brownian      13 18Ч19
Dynamics, calculable      2 123
Dynamics, calculable      2 123
Dynamics, deterministic      2 91 123
Dynamics, deterministic      2 91 123
Dynamics, Hamiltonian      40Ч42
Dynamics, Hamiltonian      40Ч42
Dynamics, hierarchy of      46
Dynamics, hierarchy of      46
Dynamics, Langevin      13 18
Dynamics, Langevin      13 18
Dynamics, Newtonian      38Ч40 42
Dynamics, Newtonian      38Ч40 42
Dynamics, nonlinear      2 59 91 157
Dynamics, nonlinear      2 59 91 157
Dynamics, predictable      2 123
Dynamics, predictable      2 123
Dynamics, stochastic      18Ч19
Dynamics, stochastic      18Ч19
Einstein relations      296Ч299
Einstein relations      296Ч299
Einstein relations for self-diffusion      297Ч298 320Ч321
Einstein relations for viscosity      298 306Ч310 323Ч325
Elastic collisions      54 104
Elastic collisions      54 104
Energy configurational internal      225Ч229 270 273
Energy configurational internal      225Ч229 270 273
Energy of ODHO      44Ч45 155Ч157
Energy of ODHO      44Ч45 155Ч157
Energy, conservation of, to test algorithms      155Ч157 163Ч166 211Ч212
Energy, conservation of, to test algorithms      155Ч157 163Ч166 211Ч212
Energy, fluctuations in      see "Fluctuations"
Energy, fluctuations in      see "Fluctuations"
Energy, kinetic      40 45 60Ч62 66 94 226 236Ч237 254Ч255 344 346
Energy, kinetic      40 45 60Ч62 66 94 226 236Ч237 254Ч255 344 346
Energy, potential      11 189 see intermolecular"
Energy, potential      11 189 see intermolecular"
Energy, total      40 42 45 192 199Ч200 211Ч212 225 245Ч246 254Ч259 340
Energy, total      40 42 45 192 199Ч200 211Ч212 225 245Ч246 254Ч259 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)      67Ч70 89 138 235Ч236 340Ч353
Ensemble, NVE (microcanonical)      67Ч70 89 138 235Ч236 340Ч353
Ensemble, NVT (canonical)      14 28 64Ч65 138 235Ч236 244 247 274
Ensemble, NVT (canonical)      14 28 64Ч65 138 235Ч236 244 247 274
entropy      63 67 103 243Ч246 253Ч260 275 341 352
entropy      63 67 103 243Ч246 253Ч260 275 341 352
Equations of motion      54 59
Equations of motion      54 59
Equations of motion for ODHO      43Ч44
Equations of motion for ODHO      43Ч44
Equations of motion, Hamilton's      41Ч42
Equations of motion, Hamilton's      41Ч42
Equations of motion, Newton's      15 38Ч39
Equations of motion, Newton's      15 38Ч39
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      127Ч129 144Ч145
Equations of state for hard spheres      127Ч129 144Ч145
Equations of state for Lennard-Jones      232 270Ч271
Equations of state for Lennard-Jones      232 270Ч271
Equilibration of hard spheres      113Ч114 117Ч123 131 413Ч415
Equilibration of hard spheres      113Ч114 117Ч123 131 413Ч415
Equilibration of soft spheres      204Ч209 211 380Ч381 440Ч441
Equilibration of soft spheres      204Ч209 211 380Ч381 440Ч441
Equilibrium      63
Equilibrium      63
Equilibrium, approach to      see "Equilibration"
Equilibrium, approach to      see "Equilibration"
Equilibrium, identification of      206Ч209
Equilibrium, identification of      206Ч209
Equipartition      66 131 207 212 221
Equipartition      66 131 207 212 221
Ergodic hypothesis      15Ч16 51
Ergodic hypothesis      15Ч16 51
Ergodic motion      51 53 102 108 167Ч172
Ergodic motion      51 53 102 108 167Ч172
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      155Ч157 163Ч165
Errors in finite-difference methods, effect of time-step on      155Ч157 163Ч165
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      153Ч157
Errors in finite-difference methods, propagation of      153Ч157
Errors in finite-difference methods, round-off      149 151 153 163Ч164 174Ч179 221
Errors in finite-difference methods, round-off      149 151 153 163Ч164 174Ч179 221
Errors in finite-difference methods, truncation      149 151 153 158 163Ч164 174 177Ч178 182
Errors in finite-difference methods, truncation      149 151 153 158 163Ч164 174 177Ч178 182
Errors in properties, friendly      213
Errors in properties, friendly      213
Errors in properties, hidden      213Ч214 217
Errors in properties, hidden      213Ч214 217
Errors in properties, propagation of      146 269Ч270 274 360Ч364
Errors in properties, propagation of      146 269Ч270 274 360Ч364
Errors in properties, statistical      74 131Ч136 146 212Ч213 219 269Ч270
Errors in properties, statistical      74 131Ч136 146 212Ч213 219 269Ч270
Errors in properties, systematic      74 136Ч140 146 213Ч216 222
Errors in properties, systematic      74 136Ч140 146 213Ч216 222
Errors in time correlation functions      287Ч289
Errors in time correlation functions      287Ч289
Errors in trajectories      166Ч177
Errors in trajectories      166Ч177
1 2 3 4 5
blank
–еклама
blank
blank
HR
@Mail.ru
       © Ёлектронна€ библиотека попечительского совета мехмата ћ√”, 2004-2017
Ёлектронна€ библиотека мехмата ћ√” | Valid HTML 4.01! | Valid CSS! ќ проекте