Abalone features

A package of molecular graphics with

• Molecular model building
  • Chain builder
  • Free mouse drawing
  • Geometry editor
  • Bonds detection by distance
  • Overlay
  • Eliminating clashes
• Force Fields
  • AMBER family
  • AMBER-ii
  • OPLS
  • DREIDING like FF for an arbitrary molecule
  • Semi-automated parameterization
  • Implicit and explicit water models
• Geometry optimization
  • Conjugate gradients
  • Steepest descent
• Molecular dynamics
  • Verlet
  • rRESPA
  • OPVL and OVVL fourth-order integrators
  • Replica exchange
• Hybrid Monte Carlo
  • classical HMC
  • xHMC
  • Adaptive Temperature HMC
• GPU acceleration
  • MD
  • HMC
• Interface with quantum chemical programs
  • ORCA
  • NWChem
• Scripting