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gmx_MMPBSA v1.6.0 (02/20/2023)
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@Valdes-Tresanco-MS Valdes-Tresanco-MS released this 21 Feb 01:53
· 86 commits to master since this release
v1.6.0
8ddb188

Additions

  • GBNSR6 model implementation
    • Enthalpy
    • Per-residue and Per-wise decomposition
    • Documentation and examples
  • Added git dependency to env.yml file
  • Groups can now be defined as either the number or the name (#157)
  • Added error tracking for groups that are not in the index file

Fixes

  • Incompatible compilers version
  • Fixed bug when CAS and PB/RISM calculations are performed
  • Fixed duplicated options and args checking
  • Documentation improved
  • Fixed numpy deprecated np.float (#316)
  • Fixed reproducible command line in debugging in log file (#335)
  • GROMACS 2023 compatibility (#327, #335)
  • Fixed IE and C2 Entropy (#325)
  • PyMOL doesn't open within gmx_MMPBSA environment (#331)
  • Inaccessible _temp_top.top when the topology file is in different directory (#299)

Changes

  • A copy old info file is created when rewrite-output (for backward compatibility)
  • Setting inp = 1 by default (#329)
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