## Computer Modeling of Matter: Based on a Symposium Sponsored by the ACS Division of Computers in Chemistry at the 175th Meeting of the American Chemical Society, Anaheim, California, March 14, 1978 |

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### Contents

Monte Carlo Simulation of Water | 29 |

Applying the Polarization Model to the Hydrated Lithium Cation | 35 |

Molecular Dynamics Simulation of Methane Using | 62 |

Copyright | |

14 other sections not shown

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### Common terms and phrases

1978 American Chemical algorithm anions applied atoms average Axilrod-Teller potential Barker bead binding energy cation center of mass chain Chem chemical kinetics Chemistry CMD method coefficients collisions components computer simulation configuration coordination number crystal density dilute aqueous solution distance ensemble equations equilibrium errors Euler angles evaluated fluctuations hydration internal energy kcal/mol Lennard-Jones plus Axilrod-Teller liquid water Lithium cation methane Metropolis microscopic molecular dynamics molecular dynamics simulations molecular liquids Monte Carlo Monte Carlo method motion MTS method multiple time step number of particles obtained pair potential pairwise additive parameters phonon Phys polymer potential energy potential functions problem quasicomponent quasicomponent distribution functions quaternions radial distribution function Rahman sampling shown in Figure site-site solid solution of methane stochastic structure subroutine Taylor series temperature theoretical thermodynamic three body forces three body interactions tion total energy truncated values vector velocity autocorrelation functions Verlet water molecules