Added ability to calculate non-neutral charges #23
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jingjieyeo wants to merge 3 commits intopolysimtools:stablefrom
Open
Added ability to calculate non-neutral charges #23jingjieyeo wants to merge 3 commits intopolysimtools:stablefrom
jingjieyeo wants to merge 3 commits intopolysimtools:stablefrom
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Added ability to calculate non-neutral charges
Updated hydrogen parameterization conditions to locate polar hydrogens that are bonded to either N or O. This allows for using the "hbond/dreiding/lj" option in LAMMPS to implement hydrogen bonding for the DREIDING forcefield.
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Minor changes to allow Antechamber to calculate user-specified charges on molecules.