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openmmforcefields/amber/ffxml/tip4pew_HFE_multivalent.xml
John Chodera fe144eaba0 Update all Amber force fields to AmberTools 20.15
2021-01-26 16:31:47 -05:00

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<ForceField>
<Info>
<DateGenerated>2021-01-26</DateGenerated>
<Source Source="parm/frcmod.ions234lm_hfe_tip4pew" md5hash="8409f4a567b72ca99a35153b02e08d8f" sourcePackage="AmberTools" sourcePackageVersion="20.15">parm/frcmod.ions234lm_hfe_tip4pew</Source>
<Source Source="lib/atomic_ions.lib" md5hash="e900cee0c71ec2795d25b3555de486e1" sourcePackage="AmberTools" sourcePackageVersion="20.15">lib/atomic_ions.lib</Source>
<Reference>Li, P., Roberts, B.P., Chakravorty, D.K., and Merz, K.M. (2013). Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent. J. Chem. Theory Comput. 9, 2733-2748.</Reference>
<Reference>Li, P., Song, L.F., and Merz, K.M. (2015). Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water. J. Phys. Chem. B 119, 883-895.</Reference>
</Info>
<AtomTypes>
<Type element="Be" name="tip4pew_HFE_multivalent-Be2+" class="tip4pew_HFE_multivalent-Be2+" mass="9.01"/>
<Type element="Cu" name="tip4pew_HFE_multivalent-Cu2+" class="tip4pew_HFE_multivalent-Cu2+" mass="63.55"/>
<Type element="Ni" name="tip4pew_HFE_multivalent-Ni2+" class="tip4pew_HFE_multivalent-Ni2+" mass="58.69"/>
<Type element="Pt" name="tip4pew_HFE_multivalent-Pt2+" class="tip4pew_HFE_multivalent-Pt2+" mass="195.08"/>
<Type element="Zn" name="tip4pew_HFE_multivalent-Zn2+" class="tip4pew_HFE_multivalent-Zn2+" mass="65.4"/>
<Type element="Co" name="tip4pew_HFE_multivalent-Co2+" class="tip4pew_HFE_multivalent-Co2+" mass="58.93"/>
<Type element="Pd" name="tip4pew_HFE_multivalent-Pd2+" class="tip4pew_HFE_multivalent-Pd2+" mass="106.42"/>
<Type element="Ag" name="tip4pew_HFE_multivalent-Ag2+" class="tip4pew_HFE_multivalent-Ag2+" mass="107.87"/>
<Type element="Cr" name="tip4pew_HFE_multivalent-Cr2+" class="tip4pew_HFE_multivalent-Cr2+" mass="52.0"/>
<Type element="Fe" name="tip4pew_HFE_multivalent-Fe2+" class="tip4pew_HFE_multivalent-Fe2+" mass="55.85"/>
<Type element="Mg" name="tip4pew_HFE_multivalent-Mg2+" class="tip4pew_HFE_multivalent-Mg2+" mass="24.305"/>
<Type element="V" name="tip4pew_HFE_multivalent-V2+" class="tip4pew_HFE_multivalent-V2+" mass="50.94"/>
<Type element="Mn" name="tip4pew_HFE_multivalent-Mn2+" class="tip4pew_HFE_multivalent-Mn2+" mass="54.94"/>
<Type element="Hg" name="tip4pew_HFE_multivalent-Hg2+" class="tip4pew_HFE_multivalent-Hg2+" mass="200.59"/>
<Type element="Cd" name="tip4pew_HFE_multivalent-Cd2+" class="tip4pew_HFE_multivalent-Cd2+" mass="112.41"/>
<Type element="Yb" name="tip4pew_HFE_multivalent-Yb2+" class="tip4pew_HFE_multivalent-Yb2+" mass="173.05"/>
<Type element="Ca" name="tip4pew_HFE_multivalent-Ca2+" class="tip4pew_HFE_multivalent-Ca2+" mass="40.08"/>
<Type element="Sn" name="tip4pew_HFE_multivalent-Sn2+" class="tip4pew_HFE_multivalent-Sn2+" mass="118.71"/>
<Type element="Pb" name="tip4pew_HFE_multivalent-Pb2+" class="tip4pew_HFE_multivalent-Pb2+" mass="207.2"/>
<Type element="Eu" name="tip4pew_HFE_multivalent-Eu2+" class="tip4pew_HFE_multivalent-Eu2+" mass="151.96"/>
<Type element="Sr" name="tip4pew_HFE_multivalent-Sr2+" class="tip4pew_HFE_multivalent-Sr2+" mass="87.62"/>
<Type element="Sm" name="tip4pew_HFE_multivalent-Sm2+" class="tip4pew_HFE_multivalent-Sm2+" mass="150.36"/>
<Type element="Ba" name="tip4pew_HFE_multivalent-Ba2+" class="tip4pew_HFE_multivalent-Ba2+" mass="137.33"/>
<Type element="Ra" name="tip4pew_HFE_multivalent-Ra2+" class="tip4pew_HFE_multivalent-Ra2+" mass="226.03"/>
<Type element="Al" name="tip4pew_HFE_multivalent-Al3+" class="tip4pew_HFE_multivalent-Al3+" mass="26.98"/>
<Type element="Fe" name="tip4pew_HFE_multivalent-Fe3+" class="tip4pew_HFE_multivalent-Fe3+" mass="55.85"/>
<Type element="Cr" name="tip4pew_HFE_multivalent-Cr3+" class="tip4pew_HFE_multivalent-Cr3+" mass="52.0"/>
<Type element="In" name="tip4pew_HFE_multivalent-In3+" class="tip4pew_HFE_multivalent-In3+" mass="114.82"/>
<Type element="Tl" name="tip4pew_HFE_multivalent-Tl3+" class="tip4pew_HFE_multivalent-Tl3+" mass="204.38"/>
<Type element="Y" name="tip4pew_HFE_multivalent-Y3+" class="tip4pew_HFE_multivalent-Y3+" mass="88.91"/>
<Type element="La" name="tip4pew_HFE_multivalent-La3+" class="tip4pew_HFE_multivalent-La3+" mass="138.91"/>
<Type element="Ce" name="tip4pew_HFE_multivalent-Ce3+" class="tip4pew_HFE_multivalent-Ce3+" mass="140.12"/>
<Type element="Pr" name="tip4pew_HFE_multivalent-Pr3+" class="tip4pew_HFE_multivalent-Pr3+" mass="140.91"/>
<Type element="Nd" name="tip4pew_HFE_multivalent-Nd3+" class="tip4pew_HFE_multivalent-Nd3+" mass="144.24"/>
<Type element="Sm" name="tip4pew_HFE_multivalent-Sm3+" class="tip4pew_HFE_multivalent-Sm3+" mass="150.36"/>
<Type element="Eu" name="tip4pew_HFE_multivalent-Eu3+" class="tip4pew_HFE_multivalent-Eu3+" mass="151.96"/>
<Type element="Gd" name="tip4pew_HFE_multivalent-Gd3+" class="tip4pew_HFE_multivalent-Gd3+" mass="157.25"/>
<Type element="Tb" name="tip4pew_HFE_multivalent-Tb3+" class="tip4pew_HFE_multivalent-Tb3+" mass="158.93"/>
<Type element="Dy" name="tip4pew_HFE_multivalent-Dy3+" class="tip4pew_HFE_multivalent-Dy3+" mass="162.5"/>
<Type element="Er" name="tip4pew_HFE_multivalent-Er3+" class="tip4pew_HFE_multivalent-Er3+" mass="167.26"/>
<Type element="Tm" name="tip4pew_HFE_multivalent-Tm3+" class="tip4pew_HFE_multivalent-Tm3+" mass="168.93"/>
<Type element="Lu" name="tip4pew_HFE_multivalent-Lu3+" class="tip4pew_HFE_multivalent-Lu3+" mass="174.97"/>
<Type element="Hf" name="tip4pew_HFE_multivalent-Hf4+" class="tip4pew_HFE_multivalent-Hf4+" mass="178.49"/>
<Type element="Zr" name="tip4pew_HFE_multivalent-Zr4+" class="tip4pew_HFE_multivalent-Zr4+" mass="91.22"/>
<Type element="Ce" name="tip4pew_HFE_multivalent-Ce4+" class="tip4pew_HFE_multivalent-Ce4+" mass="140.12"/>
<Type element="U" name="tip4pew_HFE_multivalent-U4+" class="tip4pew_HFE_multivalent-U4+" mass="238.03"/>
<Type element="Pu" name="tip4pew_HFE_multivalent-Pu4+" class="tip4pew_HFE_multivalent-Pu4+" mass="244.06"/>
<Type element="Th" name="tip4pew_HFE_multivalent-Th4+" class="tip4pew_HFE_multivalent-Th4+" mass="232.04"/>
</AtomTypes>
<Residues>
<Residue name="AL" override="1">
<Atom name="AL" type="tip4pew_HFE_multivalent-Al3+" charge="3.0"/>
</Residue>
<Residue name="Ag" override="1">
<Atom name="Ag" type="tip4pew_HFE_multivalent-Ag2+" charge="2.0"/>
</Residue>
<Residue name="BA" override="1">
<Atom name="BA" type="tip4pew_HFE_multivalent-Ba2+" charge="2.0"/>
</Residue>
<Residue name="Be" override="1">
<Atom name="Be" type="tip4pew_HFE_multivalent-Be2+" charge="2.0"/>
</Residue>
<Residue name="CA" override="1">
<Atom name="CA" type="tip4pew_HFE_multivalent-Ca2+" charge="2.0"/>
</Residue>
<Residue name="CD" override="1">
<Atom name="CD" type="tip4pew_HFE_multivalent-Cd2+" charge="2.0"/>
</Residue>
<Residue name="CE" override="1">
<Atom name="CE" type="tip4pew_HFE_multivalent-Ce3+" charge="3.0"/>
</Residue>
<Residue name="CO" override="1">
<Atom name="CO" type="tip4pew_HFE_multivalent-Co2+" charge="2.0"/>
</Residue>
<Residue name="CR" override="1">
<Atom name="CR" type="tip4pew_HFE_multivalent-Cr3+" charge="3.0"/>
</Residue>
<Residue name="CU" override="1">
<Atom name="CU" type="tip4pew_HFE_multivalent-Cu2+" charge="2.0"/>
</Residue>
<Residue name="Ce" override="1">
<Atom name="Ce" type="tip4pew_HFE_multivalent-Ce4+" charge="4.0"/>
</Residue>
<Residue name="Cr" override="1">
<Atom name="Cr" type="tip4pew_HFE_multivalent-Cr2+" charge="2.0"/>
</Residue>
<Residue name="Dy" override="1">
<Atom name="Dy" type="tip4pew_HFE_multivalent-Dy3+" charge="3.0"/>
</Residue>
<Residue name="EU" override="1">
<Atom name="EU" type="tip4pew_HFE_multivalent-Eu2+" charge="2.0"/>
</Residue>
<Residue name="EU3" override="1">
<Atom name="EU3" type="tip4pew_HFE_multivalent-Eu3+" charge="3.0"/>
</Residue>
<Residue name="Er" override="1">
<Atom name="Er" type="tip4pew_HFE_multivalent-Er3+" charge="3.0"/>
</Residue>
<Residue name="FE" override="1">
<Atom name="FE" type="tip4pew_HFE_multivalent-Fe3+" charge="3.0"/>
</Residue>
<Residue name="FE2" override="1">
<Atom name="FE2" type="tip4pew_HFE_multivalent-Fe2+" charge="2.0"/>
</Residue>
<Residue name="GD3" override="1">
<Atom name="GD" type="tip4pew_HFE_multivalent-Gd3+" charge="3.0"/>
</Residue>
<Residue name="HG" override="1">
<Atom name="HG" type="tip4pew_HFE_multivalent-Hg2+" charge="2.0"/>
</Residue>
<Residue name="Hf" override="1">
<Atom name="Hf" type="tip4pew_HFE_multivalent-Hf4+" charge="4.0"/>
</Residue>
<Residue name="IN" override="1">
<Atom name="IN" type="tip4pew_HFE_multivalent-In3+" charge="3.0"/>
</Residue>
<Residue name="LA" override="1">
<Atom name="LA" type="tip4pew_HFE_multivalent-La3+" charge="3.0"/>
</Residue>
<Residue name="LU" override="1">
<Atom name="LU" type="tip4pew_HFE_multivalent-Lu3+" charge="3.0"/>
</Residue>
<Residue name="MG" override="1">
<Atom name="MG" type="tip4pew_HFE_multivalent-Mg2+" charge="2.0"/>
</Residue>
<Residue name="MN" override="1">
<Atom name="MN" type="tip4pew_HFE_multivalent-Mn2+" charge="2.0"/>
</Residue>
<Residue name="NI" override="1">
<Atom name="NI" type="tip4pew_HFE_multivalent-Ni2+" charge="2.0"/>
</Residue>
<Residue name="Nd" override="1">
<Atom name="Nd" type="tip4pew_HFE_multivalent-Nd3+" charge="3.0"/>
</Residue>
<Residue name="PB" override="1">
<Atom name="PB" type="tip4pew_HFE_multivalent-Pb2+" charge="2.0"/>
</Residue>
<Residue name="PD" override="1">
<Atom name="PD" type="tip4pew_HFE_multivalent-Pd2+" charge="2.0"/>
</Residue>
<Residue name="PR" override="1">
<Atom name="PR" type="tip4pew_HFE_multivalent-Pr3+" charge="3.0"/>
</Residue>
<Residue name="PT" override="1">
<Atom name="PT" type="tip4pew_HFE_multivalent-Pt2+" charge="2.0"/>
</Residue>
<Residue name="Pu" override="1">
<Atom name="Pu" type="tip4pew_HFE_multivalent-Pu4+" charge="4.0"/>
</Residue>
<Residue name="Ra" override="1">
<Atom name="Ra" type="tip4pew_HFE_multivalent-Ra2+" charge="2.0"/>
</Residue>
<Residue name="SM" override="1">
<Atom name="SM" type="tip4pew_HFE_multivalent-Sm3+" charge="3.0"/>
</Residue>
<Residue name="SR" override="1">
<Atom name="SR" type="tip4pew_HFE_multivalent-Sr2+" charge="2.0"/>
</Residue>
<Residue name="Sm" override="1">
<Atom name="Sm" type="tip4pew_HFE_multivalent-Sm2+" charge="2.0"/>
</Residue>
<Residue name="Sn" override="1">
<Atom name="Sn" type="tip4pew_HFE_multivalent-Sn2+" charge="2.0"/>
</Residue>
<Residue name="TB" override="1">
<Atom name="TB" type="tip4pew_HFE_multivalent-Tb3+" charge="3.0"/>
</Residue>
<Residue name="Th" override="1">
<Atom name="Th" type="tip4pew_HFE_multivalent-Th4+" charge="4.0"/>
</Residue>
<Residue name="Tl" override="1">
<Atom name="Tl" type="tip4pew_HFE_multivalent-Tl3+" charge="3.0"/>
</Residue>
<Residue name="Tm" override="1">
<Atom name="Tm" type="tip4pew_HFE_multivalent-Tm3+" charge="3.0"/>
</Residue>
<Residue name="U4+" override="1">
<Atom name="U" type="tip4pew_HFE_multivalent-U4+" charge="4.0"/>
</Residue>
<Residue name="V2+" override="1">
<Atom name="V2+" type="tip4pew_HFE_multivalent-V2+" charge="2.0"/>
</Residue>
<Residue name="Y" override="1">
<Atom name="Y" type="tip4pew_HFE_multivalent-Y3+" charge="3.0"/>
</Residue>
<Residue name="YB2" override="1">
<Atom name="YB2" type="tip4pew_HFE_multivalent-Yb2+" charge="2.0"/>
</Residue>
<Residue name="ZN" override="1">
<Atom name="ZN" type="tip4pew_HFE_multivalent-Zn2+" charge="2.0"/>
</Residue>
<Residue name="Zr" override="1">
<Atom name="Zr" type="tip4pew_HFE_multivalent-Zr4+" charge="4.0"/>
</Residue>
</Residues>
<NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
<UseAttributeFromResidue name="charge"/>
<Atom type="tip4pew_HFE_multivalent-Be2+" sigma="0.14521649105687529" epsilon="9.24664e-08"/>
<Atom type="tip4pew_HFE_multivalent-Cu2+" sigma="0.19207776363105716" epsilon="0.00042103592"/>
<Atom type="tip4pew_HFE_multivalent-Ni2+" sigma="0.19617589773450272" epsilon="0.0007001087200000001"/>
<Atom type="tip4pew_HFE_multivalent-Pt2+" sigma="0.19849223440166763" epsilon="0.0009216096800000001"/>
<Atom type="tip4pew_HFE_multivalent-Zn2+" sigma="0.19867041414529565" epsilon="0.0009409816"/>
<Atom type="tip4pew_HFE_multivalent-Co2+" sigma="0.20330308747962544" epsilon="0.0015870330400000001"/>
<Atom type="tip4pew_HFE_multivalent-Pd2+" sigma="0.20401580645413772" epsilon="0.0017148542400000002"/>
<Atom type="tip4pew_HFE_multivalent-Ag2+" sigma="0.20864847978846748" epsilon="0.0027861674400000004"/>
<Atom type="tip4pew_HFE_multivalent-Cr2+" sigma="0.21043027722474816" epsilon="0.00333071504"/>
<Atom type="tip4pew_HFE_multivalent-Fe2+" sigma="0.21274661389191302" epsilon="0.00417358184"/>
<Atom type="tip4pew_HFE_multivalent-Mg2+" sigma="0.21524113030270597" epsilon="0.005279036480000001"/>
<Atom type="tip4pew_HFE_multivalent-V2+" sigma="0.2155974897899621" epsilon="0.00545564312"/>
<Atom type="tip4pew_HFE_multivalent-Mn2+" sigma="0.2273573528694146" epsilon="0.014823368080000001"/>
<Atom type="tip4pew_HFE_multivalent-Hg2+" sigma="0.2273573528694146" epsilon="0.014823368080000001"/>
<Atom type="tip4pew_HFE_multivalent-Cd2+" sigma="0.22789189210029878" epsilon="0.015454189760000002"/>
<Atom type="tip4pew_HFE_multivalent-Yb2+" sigma="0.26085514467149135" epsilon="0.12065898696"/>
<Atom type="tip4pew_HFE_multivalent-Ca2+" sigma="0.26138968390237555" epsilon="0.12386075112"/>
<Atom type="tip4pew_HFE_multivalent-Sn2+" sigma="0.2635278408259124" epsilon="0.13727645424"/>
<Atom type="tip4pew_HFE_multivalent-Pb2+" sigma="0.27635678236713324" epsilon="0.23958713680000002"/>
<Atom type="tip4pew_HFE_multivalent-Eu2+" sigma="0.2843748708303963" epsilon="0.32372762784000003"/>
<Atom type="tip4pew_HFE_multivalent-Sr2+" sigma="0.286156668266677" epsilon="0.34459281744000003"/>
<Atom type="tip4pew_HFE_multivalent-Sm2+" sigma="0.286156668266677" epsilon="0.34459281744000003"/>
<Atom type="tip4pew_HFE_multivalent-Ba2+" sigma="0.315021786734424" epsilon="0.78522274416"/>
<Atom type="tip4pew_HFE_multivalent-Ra2+" sigma="0.315021786734424" epsilon="0.78522274416"/>
<Atom type="tip4pew_HFE_multivalent-Al3+" sigma="0.15608545541818744" epsilon="1.08784e-06"/>
<Atom type="tip4pew_HFE_multivalent-Fe3+" sigma="0.17532886773001877" epsilon="3.794888e-05"/>
<Atom type="tip4pew_HFE_multivalent-Cr3+" sigma="0.1952849990163624" epsilon="0.00062839496"/>
<Atom type="tip4pew_HFE_multivalent-In3+" sigma="0.19777951542715533" epsilon="0.0008476784"/>
<Atom type="tip4pew_HFE_multivalent-Tl3+" sigma="0.19849223440166763" epsilon="0.0009216096800000001"/>
<Atom type="tip4pew_HFE_multivalent-Y3+" sigma="0.2449971474885933" epsilon="0.05043699032"/>
<Atom type="tip4pew_HFE_multivalent-La3+" sigma="0.2767131418543894" epsilon="0.24298918904"/>
<Atom type="tip4pew_HFE_multivalent-Ce3+" sigma="0.27065503057103507" epsilon="0.18934696184"/>
<Atom type="tip4pew_HFE_multivalent-Pr3+" sigma="0.26584417749307726" epsilon="0.15293570184000002"/>
<Atom type="tip4pew_HFE_multivalent-Nd3+" sigma="0.26210240287688785" epsilon="0.12822378448"/>
<Atom type="tip4pew_HFE_multivalent-Sm3+" sigma="0.25746972954255803" epsilon="0.10174956632"/>
<Atom type="tip4pew_HFE_multivalent-Eu3+" sigma="0.25390613466999673" epsilon="0.08428722392"/>
<Atom type="tip4pew_HFE_multivalent-Gd3+" sigma="0.2524806967209722" epsilon="0.07796599488"/>
<Atom type="tip4pew_HFE_multivalent-Tb3+" sigma="0.2499861803101792" epsilon="0.06776749488"/>
<Atom type="tip4pew_HFE_multivalent-Dy3+" sigma="0.24749166389938626" epsilon="0.05861307024"/>
<Atom type="tip4pew_HFE_multivalent-Er3+" sigma="0.24054265389789162" epsilon="0.038060509119999995"/>
<Atom type="tip4pew_HFE_multivalent-Tm3+" sigma="0.23876085646161097" epsilon="0.033838434720000005"/>
<Atom type="tip4pew_HFE_multivalent-Lu3+" sigma="0.23876085646161097" epsilon="0.033838434720000005"/>
<Atom type="tip4pew_HFE_multivalent-Hf4+" sigma="0.1740816095246223" epsilon="3.1003440000000005e-05"/>
<Atom type="tip4pew_HFE_multivalent-Zr4+" sigma="0.18370331568053797" epsilon="0.0001355616"/>
<Atom type="tip4pew_HFE_multivalent-Ce4+" sigma="0.2239719377404813" epsilon="0.011301820800000001"/>
<Atom type="tip4pew_HFE_multivalent-U4+" sigma="0.196888616709015" epsilon="0.00076261768"/>
<Atom type="tip4pew_HFE_multivalent-Pu4+" sigma="0.20882665953209553" epsilon="0.00283691936"/>
<Atom type="tip4pew_HFE_multivalent-Th4+" sigma="0.24410624877045298" epsilon="0.047741364640000006"/>
</NonbondedForce>
</ForceField>
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