Autocorrelation Functions for Molecular Dynamics

Contents:

• Input Description
  • &control
  • &msd
  • &bond_correlation
  • &angle_correlation
  • &dipole_correlation
  • &velocity_correlation
• Background Theory
  • Mean square displacement
  • Intermittent bond autocorrelation
  • Angle autocorrelation
  • Dipole-derivative autocorrelation
  • Velocity autocorrelation
  • Reference
• Tutorial
  • Mean square displacement
  • Intermittent bond autocorrelation
  • Angle autocorrelation
  • Dipole-derivative autocorrelation
  • Velocity autocorrelation
• Utilities
  • Molecule insertion
  • Atomic Density Distribution (ADD)
  • Water network analysis