Release v1.0.0

Platforms

• CPU: reference implementations
• OpenACC
• CUDA

Force fields

• VDW: Lennard-Jones 12-6, buffered 14-7, special VDW14 scale, long-range dispersion correction
• Partial charge with PME
• AMOEBA: multipole electrostatics and polarization, preconditioned conjugate gradient
• AMOEBA+ and HIPPO: charge penetration, charge transfer, charge flux, repulsion, dispersion
• Geometric restraints: position, group, distance, angle, torsion
• Bond stretching: harmonic, Morse
• Angle bending: in-plane, harmonic, linear, Fourier
• Stretch-bend coupling
• Urey-Bradley
• Out-of-Plane bending: Wilson-Decius-Cross, Allinger
• Improper dihedral (CHARMM)
• Improper torsion (AMBER)
• Torsional angle
• Pi-Orbital torsional angle
• Stretch-torsion coupling
• Angle-torsion coupling
• Torsion-torsion coupling

Programs

• analyze
  • Option E: potential energy components
  • Option M: electrostatic moments and principle axes
  • Option V: internal virial
• bar: free energy analysis
• dynamic
• info
• minimize
• testgrad: total analytical gradient

Known issues

• Mixed precision implementation of a few force field terms can be improved.