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#-->> data tables for LJ derived from https://pubs.acs.org/doi/10.1021/ct400146w
#need convert it for gromacs
#HFE <-----> Hydration free energy
#IOD <-----> first solvation shell
#CN <-----> coordination number
# TIP3P SPC/E TIP4P_EW
#HFE Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol)
Be2+ 0.907 0.0000008 0.915 0.00000105 0.815 2.21E-08
Cu2+ 1.144 0.00040203 1.149 0.00044254 1.078 0.00010063
Ni2+ 1.162 0.00056491 1.166 0.00060803 1.101 0.00016733
Pt2+ 1.173 0.00069036 1.176 0.00072849 1.114 0.00022027
Zn2+ 1.175 0.00071558 1.178 0.0007549 1.115 0.0002249
Co2+ 1.211 0.00132548 1.217 0.00146124 1.141 0.00037931
Pd2+ 1.215 0.00141473 1.217 0.00146124 1.145 0.00040986
Ag2+ 1.263 0.00294683 1.265 0.00303271 1.171 0.00066591
Cr2+ 1.273 0.0033972 1.276 0.00354287 1.181 0.00079606
Fe2+ 1.277 0.00359255 1.284 0.00395662 1.194 0.00099751
Mg2+ 1.284 0.00395662 1.288 0.00417787 1.208 0.00126172
V2+ 1.29 0.00429223 1.293 0.00446856 1.21 0.00130393
Mn2+/Hg2+ 1.339 0.00799176 1.338 0.00789684 1.276 0.00354287
Cd2+ 1.339 0.00799176 1.344 0.00848 1.279 0.00369364
Yb2+ 1.526 0.04772212 1.518 0.04490976 1.464 0.02883819
Ca2+ 1.528 0.04844326 1.52 0.04560206 1.467 0.02960343
Sn2+ 1.543 0.05408454 1.532 0.04990735 1.479 0.03280986
Pb2+ 1.62 0.08965674 1.609 0.0838924 1.551 0.0572627
Eu2+ 1.666 0.11617738 1.656 0.11008622 1.596 0.07737276
Sr2+ 1.672 0.11991675 1.659 0.11189491 1.606 0.08235966
Sm2+ 1.68 0.12499993 1.667 0.11679623 1.606 0.08235966
Ba2+/Ra2+ 1.842 0.2482123 1.825 0.23380842 1.768 0.18767274
#IOD Rmin/2(A) eps(kcal/mol)
Be2+ 1.168 0.00063064
Cu2+ 1.409 0.01721
Ni2+ 1.373 0.01179373
Zn2+ 1.395 0.014917
Co2+ 1.404 0.01636246
Cr2+ 1.388 0.01386171
Fe2+ 1.409 0.01721
Mg2+ 1.395 0.014917
V2+ 1.476 0.0319862
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
# TIP3P SPC/E TIP4P_EW
#CN Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol)
Be2+ 0.956 0.00000395 0.961 0.0000046 0.918 0.00000116
Cu2+ 1.218 0.00148497 1.223 0.0016086 1.195 0.00101467
Ni2+ 1.255 0.0026232 1.253 0.00254709 1.221 0.00155814
Pt2+ 1.266 0.00307642 1.272 0.00334975 1.251 0.00247282
Zn2+ 1.271 0.00330286 1.276 0.00354287 1.252 0.00250973
Co2+ 1.299 0.00483892 1.305 0.00523385 1.288 0.00417787
Pd2+ 1.303 0.00509941 1.305 0.00523385 1.288 0.00417787
Ag2+ 1.336 0.00770969 1.337 0.00780282 1.323 0.00657749
Cr2+ 1.346 0.00868178 1.348 0.00888732 1.333 0.00743559
Fe2+ 1.353 0.00941798 1.354 0.00952704 1.343 0.00838052
Mg2+ 1.36 0.01020237 1.36 0.01020237 1.353 0.00941798
V2+ 1.364 0.01067299 1.365 0.01079325 1.353 0.00941798
Mn2+/Hg2+ 1.407 0.0168671 1.406 0.0166976 1.401 0.01586934
Cd2+ 1.412 0.01773416 1.412 0.01773416 1.406 0.0166976
Yb2+ 1.642 0.10185975 1.634 0.09731901 1.654 0.10888937
Ca2+ 1.649 0.1059287 1.635 0.09788018 1.657 0.11068733
Sn2+ 1.666 0.11617738 1.651 0.10710756 1.67 0.1186633
Pb2+ 1.745 0.17018074 1.731 0.1598965 1.758 0.1799796
Eu2+ 1.802 0.21475916 1.786 0.2018416 1.823 0.2321311
Sr2+ 1.81 0.22132374 1.794 0.20826406 1.827 0.2354895
Sm2+ 1.819 0.22878796 1.8 0.21312875 1.838 0.24480038
Ba2+/Ra2+ 2.019 0.40664608 1.98 0.37126402 2.05 0.43454345