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Releases: TinkerTools/tinker9

Release v1.4.0

22 Feb 20:40
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  • Added alchemical lambda parameters to the HIPPO force field.

Release v1.3.1

16 Nov 22:01
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  • Bug fix: Rotational correction in mdrest.

Release v1.3.0

23 Oct 10:52
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New feature

  • Add support for the POLPAIR keyword in AMOEBA.

CMake

  • Raise the minimum required version to 3.18.

Release v1.2.0

31 Aug 20:00
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New feature

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

Release v1.1.0

12 Aug 21:24
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New feature

Release v1.0.4

15 Jul 19:57
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Patches

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

Release v1.0.3

13 Jul 11:13
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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.

Release v1.0.2

16 Jun 11:10
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Patches

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

Release v1.0.1

01 Jun 07:12
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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)

Release v1.0.0

30 May 11:14
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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.