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. Author manuscript; available in PMC: 2014 Jun 11.
Published in final edited form as: J Chem Theory Comput. 2013 May 8;9(6):2733–2748. doi: 10.1021/ct400146w

Table 7.

Final optimized IOD LJ parameter set.a

Rmin/2(Å) ε(kcal/mol)
Be2+ 1.168 0.00063064
Cu2+ 1.409 0.01721000
Ni2+ 1.373 0.01179373
Zn2+ 1.395 0.01491700
Co2+ 1.404 0.01636246
Cr2+ 1.388 0.01386171
Fe2+ 1.409 0.01721000
Mg2+ 1.395 0.01491700
V2+ 1.476 0.03198620
Mn2+ 1.467 0.02960343
Hg2+ 1.575 0.06751391
Cd2+ 1.506 0.04090549
Ca2+ 1.608 0.08337961
Sn2+ 1.738 0.16500296
Sr2+ 1.753 0.17618319
Ba2+ 1.913 0.31060194
a

The parameters are the same for the different water models.