Force Fields A Brief Introduction

CHARMM The Energy Function and Its Parameterization Force Fields A Brief Introduction Force Fields A General Discussion Force Fields MM3 Force Fields MMFF94 GROMOS Force Field. 

Circular Dichroism Electronic Configuration Interaction Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Force Fields A Brief Introduction Force Fields A General Discussion Geometry Optimization I Geometry Optimization 2 Infrared Data Correlations with Chemical Structure Intensities of Infrared and Raman Bands Magnetic Circular Dichroism of it Systems Molecular Magnetic Properties. 

Biological and Organic Molecules Anharmonic Molecular Force Fields Carbocation Force Fields Carbohydrate Force Fields CHARMM The Energy Function and Its Parameterization Force Fields A Brief Introduction Force Fields A General Discussion Force Fields CFF Force Fields MM3 GROMOS Force Field and OPLS Force Fields). The multitudinous issues related to achieving convergence will be discussed below. 

Carbocation Force Fields Carbocation Stabilities Comparison of Theory and Experiment Carbohydrate Force Fields Carbohydrates Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Force Fields A Brief Introduction Force Fields A General Discussion Infrared Spectra Interpretation by the Characteristic Frequency Approach Natural Bond Orbital Methods Solvation Carbohydrates Transition States in Organic Chemistry Ab Initio. 

Molecular mechanics is broken down into several parts in this Encyclopedia. The qualitative aspects of the subject predate computational chemistry, and are to be found in Conformational Analysis 1 Conformational Analysis 2 and Conformational Analysis 3. A brief introduction to molecular mechanics itself is given in Force Fields A Brief Introduction. Molecular dynamics is discussed in many articles, including Molecular Dynamics Techniques and Applications to Proteins. Much of the remainder of molecular mechanics is concerned with, force fields and is summarized in Force Fields A General Discussion, or under the specific type of compound involved, e.g., carbohydrates (see Carbohydrate Force Fields) or nucleic acids (see Nucleic Acid Force Fields). 

Equations (8-13) and the associated parameters constitute a force field (see Force Fields A Brief Introduction and Force Fields A General Discussion). There are both all-atom and united-atom models the former have an interaction site i at the nucleus of each atom, while the latter retain the all-atom description except for hydrogens on saturated carbon, which are taken as implicit. The parameters for the most successful force fields for liquid simulations have been developed to yield simultaneously excellent descriptions of molecular structure, conformational energetics, intermolecular interaction energies, and properties of fluids including densities, heats of vaporization, and free energies of solvation (see OPLS Force Fields). 

---