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#-->> data tables for LJ derived from https://pubs.acs.org/doi/10.1021/acs.jctc.0c01320
#need convert it for gromacs
#HFE <-----> Hydration free energy
#IOD <-----> first solvation shell
# OPC3 OPC TIP3P-FB TIP4P-FB
#HFE Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol)
Al3+ 1.005 0.00001631 0.924 0.00000142 0.972 0.00000639 0.916 0.00000108
Fe3+ 1.121 0.00025449 1.023 0.00002635 1.099 0.00016028 1.013 0.00002024
Cr3+ 1.217 0.00146124 1.145 0.00040986 1.197 0.00104974 1.14 0.00037198
In3+ 1.241 0.00212802 1.157 0.00051476 1.211 0.00132548 1.148 0.00043416
Tl3+ 1.253 0.00254709 1.157 0.00051476 1.211 0.00132548 1.152 0.00046851
Y3+ 1.458 0.02735051 1.399 0.0155469 1.431 0.02133669 1.391 0.01430674
La3+ 1.646 0.10417397 1.577 0.06841702 1.624 0.09180886 1.574 0.06706518
Ce3+ 1.61 0.08440707 1.54 0.05292325 1.589 0.07399405 1.537 0.05177853
Pr3+ 1.583 0.07117158 1.509 0.04188268 1.561 0.06140287 1.506 0.04090549
Nd3+ 1.562 0.06182717 1.489 0.03566355 1.54 0.05292325 1.485 0.03450196
Sm3+ 1.531 0.04953859 1.458 0.02735051 1.512 0.04287573 1.459 0.02759452
Eu3+ 1.514 0.04354662 1.438 0.02279185 1.492 0.03655251 1.43 0.02113456
Gd3+ 1.505 0.04058327 1.431 0.02133669 1.485 0.03450196 1.421 0.01937874
Tb3+ 1.479 0.03280986 1.42 0.01919059 1.459 0.02759452 1.409 0.01721
Dy3+ 1.467 0.02960343 1.409 0.01721 1.446 0.02454281 1.401 0.01586934
Er3+ 1.433 0.02174524 1.38 0.01272679 1.415 0.01827024 1.373 0.01179373
Tm3+ 1.423 0.01975917 1.372 0.01166488 1.412 0.01773416 1.364 0.01067299
Lu3+ 1.423 0.01975917 1.372 0.01166488 1.412 0.01773416 1.364 0.01067299
Hf4+ 1.134 0.0003306 1.023 0.00002635 1.109 0.00019838 1.014 0.00002079
Zr4+ 1.169 0.00064221 1.092 0.00013761 1.15 0.00045105 1.087 0.00012321
Ce4+ 1.37 0.01141046 1.306 0.00530214 1.352 0.00930991 1.301 0.00496778
U4+ 1.247 0.0023297 1.155 0.00049581 1.223 0.0016086 1.148 0.00043416
Pu4+ 1.308 0.00544088 1.221 0.00155814 1.285 0.00401101 1.215 0.00141473
Th4+ 1.475 0.03171494 1.393 0.01460944 1.454 0.02639002 1.388 0.01386171
# OPC3 OPC TIP3P-FB TIP4P-FB
#IOD Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol) Rmin/2(A) eps(kcal/mol)
Al3+ 1.287 0.00412163 1.25 0.00243637 1.287 0.00412163 1.267 0.00312065
Fe3+ 1.419 0.0190038 1.4 0.01570749 1.419 0.0190038 1.404 0.01636246
Cr3+ 1.364 0.01067299 1.336 0.00770969 1.364 0.01067299 1.345 0.00858042
In3+ 1.453 0.02615377 1.44 0.02322071 1.445 0.02431873 1.443 0.02387506
Tl3+ 1.496 0.03776169 1.483 0.03393126 1.496 0.03776169 1.488 0.03537062
Y3+ 1.6 0.07934493 1.575 0.06751391 1.6 0.07934493 1.583 0.07117158
La3+ 1.733 0.16134811 1.7 0.13818331 1.731 0.1598965 1.715 0.1485017
Ce3+ 1.758 0.1799796 1.725 0.15557763 1.754 0.17693975 1.738 0.16500296
Pr3+ 1.75 0.17392181 1.717 0.14990448 1.746 0.17092614 1.731 0.1598965
Nd3+ 1.692 0.13282966 1.662 0.11371963 1.692 0.13282966 1.675 0.12180998
Sm3+ 1.667 0.11679623 1.638 0.09957472 1.667 0.11679623 1.65 0.10651723
Eu3+ 1.675 0.12180998 1.646 0.10417397 1.675 0.12180998 1.658 0.11129023
Gd3+ 1.625 0.09235154 1.6 0.07934493 1.625 0.09235154 1.608 0.08337961
Tb3+ 1.633 0.09675968 1.608 0.08337961 1.633 0.09675968 1.617 0.08806221
Dy3+ 1.608 0.08337961 1.583 0.07117158 1.608 0.08337961 1.592 0.07543075
Er3+ 1.6 0.07934493 1.575 0.06751391 1.6 0.07934493 1.583 0.07117158
Tm3+ 1.6 0.07934493 1.575 0.06751391 1.6 0.07934493 1.583 0.07117158
Lu3+ 1.583 0.07117158 1.558 0.06014121 1.583 0.07117158 1.567 0.06397679
Hf4+ 1.489 0.03566355 1.461 0.02808726 1.489 0.03566355 1.467 0.02960343
Zr4+ 1.508 0.04155519 1.488 0.03537062 1.508 0.04155519 1.495 0.03745682
Ce4+ 1.708 0.1436416 1.683 0.12693448 1.705 0.14158262 1.692 0.13282966
U4+ 1.708 0.1436416 1.683 0.12693448 1.705 0.14158262 1.692 0.13282966
Pu4+ 1.682 0.12628793 1.658 0.11129023 1.682 0.12628793 1.667 0.11679623
Th4+ 1.721 0.15272873 1.704 0.14089951 1.718 0.15060822 1.709 0.14433113