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Releases: Mjolnir-MD/Mjolnir

version 1.31.0

04 Nov 13:21
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Added

  • add external/CoMPullingForce to apply constant force to the center of mass of the specific particles

Changed

  • enable to specify force strength and direction of PullingForce separately

version 1.30.0

30 Sep 14:58
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Added

  • external/PullingForce to apply constant force to specific particles
  • method that update delta_t to integrators

Changed

  • reorganize 3SPN2 interaction and simplify input file

version 1.29.0

02 Sep 14:19
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Added

  • enable to restrain χ value in the multiple basin forcefield

version 1.28.1

19 Aug 13:17
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Fixed

  • Fix instability of the G-JF Integrator introduced in v1.28.0

version 1.28.0

29 Jul 12:28
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1.28.0

Added

  • add lambda-dynamics
  • add dynamic_variables to System. They have virtual mass, velocity and force and are integrated over time.

Changed

  • speedup by skipping virial calculation if virial is not needed
  • enable EnergyCalculation to output pressure

version 1.27.0

01 Jul 14:34
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1.27.0

Added

  • Hybrid Forcefield

Changed

  • refactoring: separate combination rule from global potentials

version 1.26.0

27 May 14:05
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Added

  • NPT Langevin
    • except external forcefield
  • Add an option to tabulate pair parameter (not using a combination rule) for WCA and L-J Attractive

Changed

  • update toml11 to v3.7.0

Fixed

  • fix dcd file format to correctly save the interval
  • fix force calculation in multi-unit multiple basin
  • add missing .gitignore in G-JF Integration test (@bondrewd )
  • update Boost URL in CMakeLists.txt (@bondrewd )
  • add missing tests for OpenMP 3SPN.2/C

version 1.25.0

06 May 02:40
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Added

  • add LennardJonesAttractive to global potential
  • output pressure if PBC is enabled

Fixed

  • make warning message in EnergyCalculation mode informative
  • consider the difference of sed command on BSD in CMakeLists

version 1.24.0

25 Mar 14:21
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Changed

  • update toml11 to v3.6.1
  • update GitHub Actions setting

Fixed

version 1.23.0

04 Mar 14:57
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Added

  • a short example input file to the document

Changed

  • enable margin-related functions to return a bool value (@yutakasi634 )
  • reduce log output while loading msgpack to simplify and shorten the log file