Describing the System

Contents

• The Potential Energy Surface
• Empirical Fit of the Surface
  • Introduction
  • The Forcefield
  • The Energy Expression
• Periodic Boundary Conditions
  • Introduction
  • Minimum-Image Model
  • Explicit-Image Model
• Nonbond Cutoffs
  • Introduction
  • Nonbond Cutoff Algorithm
  • Charge Groups
  • Double Cutoffs
• Cell Multipole Method
  • Introduction
  • Implementation
• Ewald Sums for Periodic Systems
  • Nonbond Energies of Periodic Systems
  • Theory of Ewald Technique
  • Accuracy of Ewald Calculations
• Constraints and Restraints
  • Introduction
  • Fixed Atom Constraints
  • Distance Restraints
  • Torsion Restraints
  • Template Forcing
  • Tethering

Main access page

Theory/Methodology access

Introduction Forcefields