Minimization

Contents

• Minimization - General Process
  • Specific Minimization Example
  • Line Search
• Minimization Algorithms Used by the Discover Program
  • Steepest Descents
  • Conjugate Gradients
  • Newton-Raphson Methods
    • Iterative Newton-Raphson Method
    • Quasi Newton-Raphson
    • Truncated Newton-Raphson
• General Methodology
  • Significance of Minimum-Energy Structure
  • When To Use Different Algorithms
  • When To Use Constraints/Restraints
  • Convergence Criteria
• Example Calculation - Substrate Binding Study of DHFR-Trimethoprim
• Vibrational Calculations
  • Application of Minimization to Vibrational Theory
  • Vibrational Frequencies
    • Transition States
    • Thermodynamics
  • General Methodology for Vibrational Calculations
  • Example Vibrational Calculation

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Forcefields Molecular Dynamics