Lecture Notes

Jiali Gao

Department of Chemistry

State University of New York at Buffalo

Buffalo, New York 14260

jiali@tams.chem.buffalo.edu

Workshop on Hybrid Quantum and Molecular

Mechanical Potentials for Fluid Simulations

National Center for High-Performance Computing

Hsinchu, Taiwan

August 6-8, 1996

Table of Contents

I. Force fields.

1. Formulation of Force Fields.

2. Energy Expression.

3. Parameterization.

II. Monte Carlo and Molecular Dynamics Simulations.

1. Integration and Importance Sampling.

2. Monte Carlo Trajectory.

3. Metropolis Monte Carlo Performs Equilibrium Averages.

4. Non-Boltzmann Sampling (Free Energy Simulations).

5. Molecular Dynamics.

III. Semiempirical Molecular Orbital Methods.

1. Hartree-Fock Theory.

2. Approximate MO Theories.

3. Integral Evaluation.

4. Computer Programs.

IV. Hybrid QM/MM Methods.

1. Hybrid QM/MM Potentials at the Hartree-Fock Level.

2. Hybrid QM/MM Potentials at the Configuration Interaction Level.

3. Hybrid QM/MM Potentials Including MM Polarizations.

4. Hybrid EVB/MM and DFT/MM Potentials.

V. Special Topics.

1. Free Energy Perturbation with Hybrid QM/MM Potentials.

2. Mapping Functions for Reaction Profiles in Solution.

VI. Selected Applications.

V. Special Topics

In addition to discussion of the method and technical implementations of hybrid QM/MM potentials, two special topics will be discussed.

1. Free energy perturbation using hybrid QM/MM potentials.

2. Energy mapping and geometry mapping in computing potential energy profiles in solution.

VI. Applications