Forcefields

Contents

• What Is a Forcefield?
• Forcefields Supported by the Discover Program
• Assignment of Forcefield Atom Types
  • Introduction
  • Parameter Association
  • Automatic Forcefield for CFF91 and CVFF
• Consistent Valence Forcefield (CVFF)
  • Introduction
  • Functional Form
  • CVFF Atom Types
• The CFF91 Forcefield
  • Functional Form
  • CFF91 Atom Types
• ESFF Forcefield
  • Functional Form
  • ESFF Atom Types
• AMBER Forcefield
  • Introduction
  • Standard AMBER Forcefield
    • Functional Form
    • AMBER Atom Types
  • Homans' Carbohydrate Forcefield
    • Extension of AMBER to Carbohydrates
    • Homans-Specific Atom Types
  • Special Considerations for the AMBER Forcefield: 1-4 Interactions and the Dielectric Constant

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Theory/Methodology access

Describing the System Minimization