578 lines
15 KiB
Plaintext
578 lines
15 KiB
Plaintext
* top_ions_won.str: general model for mono-, di-, and trivalent cations
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*
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!This is a comprehensive set of ions developed using stochastic boundary
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!conditions. It is strongly recommended that ion parameters in
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!toppar_water_ions.str be used if available, as they are more highly
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!optimized. Accordingly, those ions have been commented in this
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!file.
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!
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!reference
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!Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations
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!Developed under the Solvent Boundary Potential," Journal of Physical
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!Chemistry A., 116: 11763-11767, 2012.
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!test "append" to determine if previous toppar files have been read and
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!add append to "read rtf card" if true
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set nat ?NATC
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set app
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!We're exploiting what is arguably a bug in the parser. On the left hand side,
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!the quotes have priority, so NAT is correctly substituted. On the right hand
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!side, the ? has priority and NATC" (sic) is not a valid substitution...
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if "@NAT" ne "?NATC" if @nat ne 0 set app append
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read rtf card @app
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* Topology for water and ions
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*
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37 1
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AUTOGENERATE ANGLE DIHE
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! J. Phys. Chem. B Supporting Information, October 12, 2012
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!MASS -1 Li1p 6.94000 Li ! Lithium
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!MASS -1 Na1p 22.99000 Na ! Sodium
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!MASS -1 K1p 39.09000 K ! Potassium
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!MASS -1 Rb1p 85.46000 Rb ! Rubidium
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!MASS -1 Cs1p 132.91000 Cs ! Cesium
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MASS -1 Cu1p 63.54600 Cu ! Copper
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MASS -1 Ag1p 107.87000 Ag ! Silver
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MASS -1 Au1p 196.97000 Au ! Gold
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MASS -1 Ti1p 47.86700 Ti ! Titanium
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MASS -1 Be2p 9.01220 Be ! Beryllium
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!MASS -1 Mg2p 24.30000 Mg ! Magnesium
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!MASS -1 Ca2p 40.07000 Ca ! Calcium
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MASS -1 Sr2p 87.62000 Sr ! Strontium
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!MASS -1 Ba2p 137.33000 Ba ! Barium
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MASS -1 Ra2p 226.03000 Ra ! Radium
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MASS -1 V2p 50.94200 V ! Vanadium
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MASS -1 Cr2p 51.99600 Cr ! Chromium
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MASS -1 Mn2p 54.93800 Mn ! Manganese
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MASS -1 Fe2p 55.84500 Fe ! Iron
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MASS -1 Co2p 58.93300 Co ! Cobalt
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MASS -1 Ni2p 58.69300 Ni ! Nickel
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MASS -1 Cu2p 63.54600 Cu ! Copper
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!MASS -1 Zn2p 65.38000 Zn ! Zinc
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MASS -1 Pd2p 106.42000 Pd ! Palladium
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MASS -1 Ag2p 107.87000 Ag ! Silver
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!MASS -1 Cd2p 112.41000 Cd ! Cadmium
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MASS -1 Sn2p 118.71000 Sn ! Tin
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MASS -1 Pt2p 195.08000 Pt ! Platinum
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MASS -1 Hg2p 200.59000 Hg ! Mercury
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MASS -1 Pb2p 207.20000 Pb ! Lead
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MASS -1 Sm2p 150.36000 Sm ! Samarium
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MASS -1 Eu2p 151.96000 Eu ! Europium
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MASS -1 Yb2p 173.04500 Yb ! Ytterbium
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MASS -1 Al3p 26.98200 Al ! Aluminum
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MASS -1 Sc3p 44.95600 Sc ! Scandium
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MASS -1 Y3p 88.90600 Y ! Yttrium
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MASS -1 La3p 138.91000 La ! Lanthanum
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MASS -1 Ce3p 140.12000 Ce ! Cerium
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MASS -1 Pr3p 140.91000 Pr ! Praseodynium
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MASS -1 Nd3p 144.24000 Nd ! Neodynium
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MASS -1 Pm3p 144.91000 Pm ! Promethium
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MASS -1 Sm3p 150.36000 Sm ! Samarium
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MASS -1 Eu3p 151.96000 Eu ! Europium
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MASS -1 Gd3p 157.25000 Gd ! Gadolinium
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MASS -1 Tb3p 158.93000 Tb ! Terbium
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MASS -1 Dy3p 162.50000 Dy ! Dysprosium
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MASS -1 Ho3p 164.93000 Ho ! Holmium
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MASS -1 Er3p 167.28000 Er ! Erbium
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MASS -1 Tu3p 168.93000 Tm ! Thulium
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MASS -1 Yb3p 173.04500 Yb ! Ytterbium
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MASS -1 Lu3p 174.97000 Lu ! Lutetium
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MASS -1 U3p 238.03000 U ! Uranium
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MASS -1 Pu3p 244.06000 Pu ! Plutonium
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MASS -1 Ti3p 47.86700 Ti ! Titanium
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MASS -1 V3p 50.94200 V ! Vanadium
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MASS -1 Cr3p 51.99600 Cr ! Chromium
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MASS -1 Mn3p 54.93800 Mn ! Manganese
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MASS -1 Fe3p 55.84500 Fe ! Iron
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MASS -1 Co3p 58.93300 Co ! Cobalt
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MASS -1 Ga3p 69.72300 Ga ! Gallium
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MASS -1 Rh3p 102.91000 Rh ! Rhodium
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MASS -1 In3p 114.82000 In ! Indium
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MASS -1 Au3p 196.97000 Au ! Gold
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MASS -1 Tl3p 204.38000 Tl ! Thallium
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MASS -1 Bi3p 208.98000 Bi ! Bismuth
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default first none last none
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!RESI Li1p 1.00 ! Lithium +1 ion
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!GROUP
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!ATOM Li1p Li1p 1.00
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!PATCH FIRST NONE LAST NONE
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!RESI Na1p 1.00 ! Sodium +1 ion
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!GROUP
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!ATOM Na1p Na1p 1.00
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!PATCH FIRST NONE LAST NONE
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!RESI K1p 1.00 ! Potassium +1 ion
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!GROUP
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!ATOM K1p K1p 1.00
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!PATCH FIRST NONE LAST NONE
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!RESI Rb1p 1.00 ! Rubidium +1 ion
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!GROUP
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!ATOM Rb1p Rb1p 1.00
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!PATCH FIRST NONE LAST NONE
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!RESI Cs1p 1.00 ! Cesium +1 ion
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!GROUP
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!ATOM Cs1p Cs1p 1.00
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!PATCH FIRST NONE LAST NONE
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RESI Cu1p 1.00 ! Copper +1 ion
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GROUP
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ATOM Cu1p Cu1p 1.00
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PATCH FIRST NONE LAST NONE
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RESI Ag1p 1.00 ! Silver +1 ion
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GROUP
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ATOM Ag1p Ag1p 1.00
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PATCH FIRST NONE LAST NONE
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RESI Au1p 1.00 ! Gold +1 ion
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GROUP
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ATOM Au1p Au1p 1.00
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PATCH FIRST NONE LAST NONE
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RESI Ti1p 1.00 ! Titanium +1 ion
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GROUP
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ATOM Ti1p Ti1p 1.00
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PATCH FIRST NONE LAST NONE
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RESI Be2P 2.00 ! Beryllium +2 ion
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GROUP
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ATOM Be2p Be2p 2.00
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PATCH FIRST NONE LAST NONE
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!RESI Mg2P 2.00 ! Magnesium +2 ion
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!GROUP
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!ATOM Mg2p Mg2p 2.00
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!PATCH FIRST NONE LAST NONE
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!RESI Ca2p 2.00 ! Calcium +2 ion
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!GROUP
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!ATOM Ca2p Ca2p 2.00
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!PATCH FIRST NONE LAST NONE
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RESI Sr2p 2.00 ! Strontium +2 ion
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GROUP
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ATOM Sr2p Sr2p 2.00
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PATCH FIRST NONE LAST NONE
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!RESI Ba2p 2.00 ! Barium +2 ion
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!GROUP
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!ATOM Ba2p Ba2p 2.00
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!PATCH FIRST NONE LAST NONE
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RESI Ra2p 2.00 ! Radium +2 ion
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GROUP
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ATOM Ra2p Ra2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI V2p 2.00 ! Vanadium +2 ion
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GROUP
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ATOM V2p V2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Cr2p 2.00 ! Chromium +2 ion
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GROUP
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ATOM Cr2p Cr2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Mn2p 2.00 ! Manganese +2 ion
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GROUP
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ATOM Mn2p Mn2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Fe2p 2.00 ! Iron +2 ion
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GROUP
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ATOM Fe2p Fe2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Co2p 2.00 ! Cobalt +2 ion
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GROUP
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ATOM Co2p Co2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Ni2p 2.00 ! Nickel +2 ion
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GROUP
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ATOM Ni2p Ni2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Cu2p 2.00 ! Copper +2 ion
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GROUP
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ATOM Cu2p Cu2p 2.00
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PATCH FIRST NONE LAST NONE
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!RESI Zn2p 2.00 ! Zinc +2 ion
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!GROUP
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!ATOM Zn2p Zn2p 2.00
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!PATCH FIRST NONE LAST NONE
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RESI Pd2p 2.00 ! Palladium +2 ion
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GROUP
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ATOM Pd2p Pd2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Ag2p 2.00 ! Silver +2 ion
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GROUP
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ATOM Ag2p Ag2p 2.00
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PATCH FIRST NONE LAST NONE
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!RESI Cd2p 2.00 ! Cadmium +2 ion
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!GROUP
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!ATOM Cd2p Cd2p 2.00
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!PATCH FIRST NONE LAST NONE
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RESI Sn2p 2.00 ! Tin +2 ion
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GROUP
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ATOM Sn2p Sn2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Pt2p 2.00 ! Platinum +2 ion
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GROUP
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ATOM Pt2p Pt2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Hg2p 2.00 ! Mercury +2 ion
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GROUP
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ATOM Hg2p Hg2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Pb2p 2.00 ! Lead +2 ion
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GROUP
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ATOM Pb2p Pb2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Sm2p 2.00 ! Samarium +2 ion
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GROUP
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ATOM Sm2p Sm2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Eu2p 2.00 ! Europium +2 ion
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GROUP
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ATOM Eu2p Eu2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Yb2p 2.00 ! Ytterbium +2 ion
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GROUP
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ATOM Yb2p Yb2p 2.00
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PATCH FIRST NONE LAST NONE
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RESI Al3p 3.00 ! Aluminum +3 ion
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GROUP
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ATOM Al3p Al3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Sc3p 3.00 ! Scandium +3 ion
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GROUP
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ATOM Sc3p Sc3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Y3p 3.00 ! Yttrium +3 ion
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GROUP
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ATOM Y3p Y3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI La3p 3.00 ! Lanthanum +3 ion
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GROUP
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ATOM La3p La3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Ce3p 3.00 ! Cerium +3 ion
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GROUP
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ATOM Ce3p Ce3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Pr3p 3.00 ! Praseodynium +3 ion
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GROUP
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ATOM Pr3p Pr3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Nd3p 3.00 ! Neodynium +3 ion
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GROUP
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ATOM Nd3p Nd3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Pm3p 3.00 ! Promethium +3 ion
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GROUP
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ATOM Pm3p Pm3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Sm3p 3.00 ! Samarium +3 ion
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GROUP
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ATOM Sm3p Sm3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Eu3p 3.00 ! Europium +3 ion
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GROUP
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ATOM Eu3p Eu3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Gd3p 3.00 ! Gadolinium +3 ion
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GROUP
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ATOM Gd3p Gd3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Tb3p 3.00 ! Terbium +3 ion
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GROUP
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ATOM Tb3p Tb3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Dy3p 3.00 ! Dysprosium +3 ion
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GROUP
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ATOM Dy3p Dy3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Ho3p 3.00 ! Holmium +3 ion
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GROUP
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ATOM Ho3p Ho3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Er3p 3.00 ! Erbium +3 ion
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GROUP
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ATOM Er3p Er3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Tu3p 3.00 ! Thulium +3 ion
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GROUP
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ATOM Tu3p Tu3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Yb3p 3.00 ! Ytterbium +3 ion
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GROUP
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ATOM Yb3p Yb3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Lu3p 3.00 ! Lutetium +3 ion
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GROUP
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ATOM Lu3p Lu3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI U3p 3.00 ! Uranium +3 ion
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GROUP
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ATOM U3p U3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Pu3p 3.00 ! Plutonium +3 ion
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GROUP
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ATOM Pu3p Pu3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Ti3p 3.00 ! Titanium +3 ion
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GROUP
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ATOM Ti3p Ti3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI V3p 3.00 ! Vanadium +3 ion
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GROUP
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ATOM V3p V3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Cr3p 3.00 ! Chromium +3 ion
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GROUP
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ATOM Cr3p Cr3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Mn3p 3.00 ! Manganese +3 ion
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GROUP
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ATOM Mn3p Mn3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Fe3p 3.00 ! Iron +3 ion
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GROUP
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ATOM Fe3p Fe3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Co3p 3.00 ! Cobalt +3 ion
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GROUP
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ATOM Co3p Co3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Ga3p 3.00 ! Gallium +3 ion
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GROUP
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ATOM Ga3p Ga3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Rh3p 3.00 ! Rhodium +3 ion
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GROUP
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ATOM Rh3p Rh3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI In3p 3.00 ! Indium +3 ion
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GROUP
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ATOM In3p In3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Au3p 3.00 ! Gold +3 ion
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GROUP
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ATOM Au3p Au3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Tl3p 3.00 ! Thallium +3 ion
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GROUP
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ATOM Tl3p Tl3p 3.00
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PATCH FIRST NONE LAST NONE
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RESI Bi3p 3.00 ! Bismuth +3 ion
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GROUP
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ATOM Bi3p Bi3p 3.00
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PATCH FIRST NONE LAST NONE
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END
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read para card flex @app
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* par_cation.prm for mono-, di-, and trivalent cations
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*
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ATOMS
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!MASS -1 Li1p 6.94000 ! Lithium
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!MASS -1 Na1p 22.99000 ! Sodium
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!MASS -1 K1p 39.09000 ! Potassium
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!MASS -1 Rb1p 85.46000 ! Rubidium
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!MASS -1 Cs1p 132.91000 ! Cesium
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MASS -1 Cu1p 63.54600 ! Copper
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MASS -1 Ag1p 107.87000 ! Silver
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MASS -1 Au1p 196.97000 ! Gold
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MASS -1 Ti1p 47.86700 ! Titanium
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MASS -1 Be2p 9.01220 ! Beryllium
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!MASS -1 Mg2p 24.30500 ! Magnesium
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!MASS -1 Ca2p 40.07800 ! Calcium
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MASS -1 Sr2p 87.62000 ! Strontium
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!MASS -1 Ba2p 1 37.33 00 ! Barium
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MASS -1 Ra2p 226.03000 ! Radium
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MASS -1 V2p 50.94200 ! Vanadium
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MASS -1 Cr2p 51.99600 ! Chromium
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MASS -1 Mn2p 54.93800 ! Manganese
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MASS -1 Fe2p 55.84500 ! Iron
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MASS -1 Co2p 58.93300 ! Cobalt
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MASS -1 Ni2p 58.69300 ! Nickel
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MASS -1 Cu2p 63.54600 ! Copper
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!MASS -1 Zn2p 65.38000 ! Zinc
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MASS -1 Pd2p 106.42000 ! Palladium
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MASS -1 Ag2p 107.87000 ! Silver
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!MASS -1 Cd2p 1 12.41000 ! Cadmium
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MASS -1 Sn2p 118.71000 ! Tin
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MASS -1 Pt2p 195.08000 ! Platinum
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MASS -1 Hg2p 200.59000 ! Mercury
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MASS -1 Pb2p 207.20000 ! Lead
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MASS -1 Sm2p 150.36000 ! Samarium
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MASS -1 Eu2p 151.96000 ! Europium
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MASS -1 Yb2p 173.04500 ! Ytterbium
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MASS -1 Al3p 26.98200 ! Aluminum
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MASS -1 Sc3p 44.95600 ! Scandium
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MASS -1 Y3p 88.90600 ! Yttrium
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MASS -1 La3p 138.91000 ! Lanthanum
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MASS -1 Ce3p 140.12000 ! Cerium
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MASS -1 Pr3p 140.91000 ! Praseodynium
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MASS -1 Nd3p 144.24000 ! Neodynium
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MASS -1 Pm3p 144.91000 ! Promethium
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MASS -1 Sm3p 150.36000 ! Samarium
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MASS -1 Eu3p 151.96000 ! Europium
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MASS -1 Gd3p 157.25000 ! Gadolinium
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MASS -1 Tb3p 158.93000 ! Terbium
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MASS -1 Dy3p 162.50000 ! Dysprosium
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MASS -1 Ho3p 164.93000 ! Holmium
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MASS -1 Er3p 167.28000 ! Erbium
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MASS -1 Tu3p 168.93000 ! Thulium
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MASS -1 Yb3p 173.04500 ! Ytterbium
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MASS -1 Lu3p 174.97000 ! Lutetium
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|
MASS -1 U3p 238.03000 ! Uranium
|
|
MASS -1 Pu3p 244.06000 ! Plutonium
|
|
MASS -1 Ti3p 47.86700 ! Titanium
|
|
MASS -1 V3p 50.94200 ! Vanadium
|
|
MASS -1 Cr3p 51.99600 ! Chromium
|
|
MASS -1 Mn3p 54.93800 ! Manganese
|
|
MASS -1 Fe3p 55.84500 ! Iron
|
|
MASS -1 Co3p 58.93300 ! Cobalt
|
|
MASS -1 Ga3p 69.72300 ! Gallium
|
|
MASS -1 Rh3p 102.91000 ! Rhodium
|
|
MASS -1 In3p 114.82000 ! Indium
|
|
MASS -1 Au3p 196.97000 ! Gold
|
|
MASS -1 Tl3p 204.38000 ! Thallium
|
|
MASS -1 Bi3p 208.98000 ! Bismuth
|
|
|
|
!standard C36 additive truncation
|
|
NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
|
|
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
|
|
|
|
!truncation scheme used in JPCA 2012 paper under stochastic
|
|
!boundary conditions.
|
|
!NONBONDED nbxmod 5 atom cdiel switch vatom vdistance vswitch -
|
|
!cutnb 22.0 ctofnb 20.0 ctonnb 18.0 eps 1.0 e14fac 1.0 wmin 1.5
|
|
|
|
!---- Monovalent cations
|
|
!Li1p 0.0 -0.1670 1.0767 ! dA = -475 kJ/mol
|
|
!Na1p 0.0 -0.2007 1.6076 ! dA = -365 kJ/mol
|
|
!K1p 0.0 -0.3600 1.9881 ! dA = -295 kJ/mol
|
|
!Rb1p 0.0 -0.4022 2.1315 ! dA = -275 kJ/mol
|
|
!Cs1p 0.0 -0.4910 2.3324 ! dA = -250 kJ/mol
|
|
Cu1p 0.0 -0.1852 0.8620 ! dA = -525 kJ/mol
|
|
Ag1p 0.0 -0.2870 1.2143 ! dA = -430 kJ/mol
|
|
Au1p 0.0 -0.3563 0.6314 ! dA = -575 kJ/mol
|
|
Ti1p 0.0 -0.4067 1.9307 ! dA = -300 kJ/mol
|
|
!---- Divalent cations
|
|
Be2p 0.0 -0.1016 0.04 ! dA = -2395 kJ/mol
|
|
!Mg2p 0.0 -0.1485 1.1050 ! dA = -1830 kJ/mol
|
|
!Ca2p 0.0 -0.2016 1.6206 ! dA = -1505 kJ/mol
|
|
Sr2p 0.0 -0.2288 1.8559 ! dA = -1380 kJ/mol
|
|
!Ba2p 0.0 -0.2830 2.0986 ! dA = -1250 kJ/mol
|
|
Ra2p 0.0 -0.3019 2.0899 ! dA = -1250 kJ/mol
|
|
V2p 0.0 -0.1609 1.1037 ! dA = -1825 kJ/mol
|
|
Cr2p 0.0 -0.1667 1.0592 ! dA = -1850 kJ/mol
|
|
Mn2p 0.0 -0.1685 1.2037 ! dA = -1760 kJ/mol
|
|
Fe2p 0.0 -0.1595 1.0801 ! dA = -1840 kJ/mol
|
|
Co2p 0.0 -0.1539 0.9276 ! dA = -1915 kJ/mol
|
|
Ni2p 0.0 -0.1434 0.7803 ! dA = -1980 kJ/mol
|
|
Cu2p 0.0 -0.1505 0.7251 ! dA = -2010 kJ/mol
|
|
!Zn2p 0.0 -0.1539 0.8144 ! dA = -1955 kJ/mol
|
|
Pd2p 0.0 -0.1742 0.9271 ! dA = -1910 kJ/mol
|
|
Ag2p 0.0 -0.1853 1.0490 ! dA = -1850 kJ/mol
|
|
!Cd2p 0.0 -0.1926 1.1962 ! dA = -1755 kJ/mol
|
|
Sn2p 0.0 -0.1879 1.6580 ! dA = -1490 kJ/mol
|
|
Pt2p 0.0 -0.1631 0.7971 ! dA = -1960 kJ/mol
|
|
Hg2p 0.0 -0.2054 1.1818 ! dA = -1760 kJ/mol
|
|
Pb2p 0.0 -0.2394 1.7580 ! dA = -1425 kJ/mol
|
|
Sm2p 0.0 -0.2448 1.8565 ! dA = -1375 kJ/mol
|
|
Eu2p 0.0 -0.2368 1.8404 ! dA = -1385 kJ/mol
|
|
Yb2p 0.0 -0.2054 1.6090 ! dA = -1510 kJ/mol
|
|
!---- Trivalent cations
|
|
Al3p 0.0 -0.1066 0.2210 ! dA = -4525 kJ/mol
|
|
Sc3p 0.0 -0.1410 1.0969 ! dA = -3795 kJ/mol
|
|
Y3p 0.0 -0.1656 1.4134 ! dA = -3450 kJ/mol
|
|
La3p 0.0 -0.1896 1.7727 ! dA = -3145 kJ/mol
|
|
Ce3p 0.0 -0.1841 1.7115 ! dA = -3200 kJ/mol
|
|
Pr3p 0.0 -0.1823 1.6591 ! dA = -3245 kJ/mol
|
|
Nd3p 0.0 -0.1792 1.6199 ! dA = -3280 kJ/mol
|
|
Pm3p 0.0 -0.1775 1.6572 ! dA = -3250 kJ/mol
|
|
Sm3p 0.0 -0.1757 1.5667 ! dA = -3325 kJ/mol
|
|
Eu3p 0.0 -0.1740 1.5230 ! dA = -3360 kJ/mol
|
|
Gd3p 0.0 -0.1723 1.5050 ! dA = -3375 kJ/mol
|
|
Tb3p 0.0 -0.1693 1.4750 ! dA = -3400 kJ/mol
|
|
Dy3p 0.0 -0.1673 1.4444 ! dA = -3425 kJ/mol
|
|
Ho3p 0.0 -0.1656 1.3907 ! dA = -3470 kJ/mol
|
|
Er3p 0.0 -0.1636 1.3673 ! dA = -3495 kJ/mol
|
|
Tu3p 0.0 -0.1620 1.3486 ! dA = -3515 kJ/mol
|
|
Yb3p 0.0 -0.1604 1.2952 ! dA = -3570 kJ/mol
|
|
Lu3p 0.0 -0.1588 1.3512 ! dA = -3515 kJ/mol
|
|
U3p 0.0 -0.1896 1.7012 ! dA = -3205 kJ/mol
|
|
Pu3p 0.0 -0.1841 1.6697 ! dA = -3235 kJ/mol
|
|
Ti3p 0.0 -0.1285 0.8289 ! dA = -4015 kJ/mol
|
|
V3p 0.0 -0.1236 0.6142 ! dA = -4220 kJ/mol
|
|
Cr3p 0.0 -0.1206 0.8431 ! dA = -4010 kJ/mol
|
|
Mn3p 0.0 -0.1252 0.3844 ! dA = -4410 kJ/mol
|
|
Fe3p 0.0 -0.1252 0.5663 ! dA = -4265 kJ/mol
|
|
Co3p 0.0 -0.1191 0.2581 ! dA = -4495 kJ/mol
|
|
Ga3p 0.0 -0.1206 0.2269 ! dA = -4515 kJ/mol
|
|
Rh3p 0.0 -0.1285 0.4613 ! dA = -4350 kJ/mol
|
|
In3p 0.0 -0.1473 0.8663 ! dA = -3980 kJ/mol
|
|
Au3p 0.0 -0.1330 0.3654 ! dA = -4420 kJ/mol
|
|
Tl3p 0.0 -0.1629 0.8693 ! dA = -3970 kJ/mol
|
|
Bi3p 0.0 -0.1850 1.3682 ! dA = -3480 kJ/mol
|
|
|
|
END
|