Features & Methods

• Valence Potential Functions
  • Bond Stretching
  • Angle Bending
  • Stretch-Bend Coupling
  • Urey-Bradley Potential
  • Out-of-Plane Bending
  • Improper Dihedral
  • Improper Torsion
  • Torsional Angle
  • Pi-Orbital Torsional Angle
  • Stretch-Torsion Coupling
  • Angle-Torsion Coupling
  • Torsion-Torsion Coupling
• Van der Waals Potential Functions
• Integrators and Ensembles
  • Monte Carlo Barostat
  • Berendsen Barostat
  • Verlet Integrator
  • RESPA Integrator
  • Extended Nosé-Hoover Chain
  • Langevin Piston

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Valence Potential Functions