Contents
Release 4.5, June 2000
1. Introduction
- What is the COMPASS forcefield?
- A brief history of COMPASS
- Explicit and automatic parameters
- Coverage and limitation
- License and editing
2. Theory and Implementation
- Functional forms
- Covalence model
- Ionic model
- Semi-ionic model for metal oxides
- Lennard-Jones model for metals
- Parameterization and validation
- Valence model for covalent molecules
- Parameterization procedure
- Validation: intramolecular properties
- Validation: molecular liquids
- Extrapolation of the forcefield outside of the parameterization region
- Ionic model for alkali and alkaline earth halides
- Semi-ionic model for metal oxides
- Lennard-Jones model for pure metals
- Applications
- Molecules and polymers in isolation
- Molecules and polymers in condensed phases
- Inorganic materials
- Mixed and interfacial systems
3. Methodology
- Load the forcefield
- Assignment of charges and atom types
- Covalent molecules and polymers
- Metals
- Metal oxides
- Halides and ions
- Zeolites
- Interfaces and mixed systems
- Computation
- Molecules and polymers in isolation
- Molecular liquids and crystals
- Inorganic crystals
4. Tutorial
- Case 1: Covalent molecule -- nitrobenzene
- Case 2: Ionic materials
A. References
Index
Last updated November 25, 1998 at 11:20AM Pacific Standard Time.
Copyright © 1998 Molecular Simulations, Inc. All rights
reserved.