Tinker9 Versions Save

• Added alchemical lambda parameters to the HIPPO force field.

• Bug fix: Rotational correction in mdrest.

New feature

• Add support for the POLPAIR keyword in AMOEBA.

CMake

• Raise the minimum required version to 3.18.

New feature

• Add support for the DCD format. Enabled by the keyword DCD-ARCHIVE in the key file.

New feature

• Add the Exchange-Polarization model (Moses K. Chung @momokchung and Zhi Wang @zhi-wang)

Patches

• Fixed a potential issue in initialization when CUDA 10 is used.
• Synchronizes with Tinker8 (commit b897fa014191ad2f8020a636909d3f0c1955a29e).

Improvements

• Script cmake/nvidacc.py helps detect the compute capabilities of the local GPUs.
• For Cuda Runtime v10 and v11, use different codes to initialize and select GPU.

Patches

• Wrong CUDA Stream used for keyword SAVE-FORCE
• ARC file supported by testgrad9

Patches

• OpenACC code only: sets the new box extent on the device for non-PBC PME
• Compilation failure on Debian sid 5.17.11-1 (2022-05-26) x86_64 GNU/Linux (#199)

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.