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Jan 14, 2010 · Nonbond parameters for describing the interactions of ions in TIP4P-QDP water. R min is radius at minimum potential in units of angstrom. ϵ is the well depth in units of kcal∕mol. U is the ion-water binding energy is units of kcal∕mol, and R is the ion-oxygen distance in angstrom. Then you need to remove the TIP3P from the default parameters of building by explicitly passing the other default parameter files as below. Lastly you need to disable the angle and dihedral regeneration of psfgen which I added in this PR because it creates angles between the lone pair "atom" and the other real water atoms and the simulation will complain that there.

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