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  1. 07 Aug, 2025 1 commit
    • feiglab's avatar
      fix for scaled 1-4 LJ interactions when NBFIX is present in Gromacs topology file (#5032) · d2a5d7e4
      feiglab authored 
      * fix to correctly read Gromacs topology files for CHARMM force field

* updated fix to correctly read topology files with NBFIX and different combination rules

* fixes to read topology files with NBFIX and different combination rules

* changed default for useDispersionCorrection to True

* changed docstring default for useDispersionCorrection to 'True'

* fix scaling of 1-4 LJ pairs when NBFIX is used
      d2a5d7e4
  3. 06 Aug, 2025 1 commit
    • feiglab's avatar
      Fix reading of Gromacs topologies created from CHARMM force field (#5026) · 0a4edb84
      feiglab authored 
      * fix to correctly read Gromacs topology files for CHARMM force field

* updated fix to correctly read topology files with NBFIX and different combination rules

* fixes to read topology files with NBFIX and different combination rules

* changed default for useDispersionCorrection to True

* changed docstring default for useDispersionCorrection to 'True'
      0a4edb84