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  • feiglab's avatar
    NBFIX in Gromacs for 1-4 pairs (#5050) · 44524bd1
    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

* apply NBFIXes to 1-4 pairs if no pair parameters are given

* rerun CI
    44524bd1
TestGromacsTopFile.py 14.3 KB