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leaprc.water.tip4pd
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leaprc.water.tip4pd
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#
# Load water and ions for TIP4P-ew + Joung-Chetham monovalent ions
# + Li/Merz highly charged ions (+2 to +4, 12-6 normal usage set)
#
addAtomTypes {
{ "F-" "F" "sp3" }
{ "Cl-" "Cl" "sp3" }
{ "Br-" "Br" "sp3" }
{ "I-" "I" "sp3" }
{ "Li+" "Li" "sp3" }
{ "Na+" "Na" "sp3" }
{ "K+" "K" "sp3" }
{ "Rb+" "Rb" "sp3" }
{ "Cs+" "Cs" "sp3" }
{ "Mg+" "Mg" "sp3" }
{ "Tl+" "Tl" "sp3" }
{ "Cu+" "Cu" "sp3" }
{ "Ag+" "Ag" "sp3" }
{ "Be2+" "Be" "sp3" }
{ "Cu2+" "Cu" "sp3" }
{ "Ni2+" "Ni" "sp3" }
{ "Pt2+" "Pt" "sp3" }
{ "Zn2+" "Zn" "sp3" }
{ "Co2+" "Co" "sp3" }
{ "Pd2+" "Pd" "sp3" }
{ "Ag2+" "Ag" "sp3" }
{ "Cr2+" "Cr" "sp3" }
{ "Fe2+" "Fe" "sp3" }
{ "Mg2+" "Mg" "sp3" }
{ "V2+" "V" "sp3" }
{ "Mn2+" "Mn" "sp3" }
{ "Hg2+" "Hg" "sp3" }
{ "Cd2+" "Cd" "sp3" }
{ "Yb2+" "Yb" "sp3" }
{ "Ca2+" "Ca" "sp3" }
{ "Sn2+" "Sn" "sp3" }
{ "Pb2+" "Pb" "sp3" }
{ "Eu2+" "Eu" "sp3" }
{ "Sr2+" "Sr" "sp3" }
{ "Sm2+" "Sm" "sp3" }
{ "Ba2+" "Ba" "sp3" }
{ "Ra2+" "Ra" "sp3" }
{ "Al3+" "Al" "sp3" }
{ "Fe3+" "Fe" "sp3" }
{ "Cr3+" "Cr" "sp3" }
{ "In3+" "In" "sp3" }
{ "Tl3+" "Tl" "sp3" }
{ "Y3+" "Y" "sp3" }
{ "La3+" "La" "sp3" }
{ "Ce3+" "Ce" "sp3" }
{ "Pr3+" "Pr" "sp3" }
{ "Nd3+" "Nd" "sp3" }
{ "Sm3+" "Sm" "sp3" }
{ "Eu3+" "Eu" "sp3" }
{ "Gd3+" "Gd" "sp3" }
{ "Tb3+" "Tb" "sp3" }
{ "Dy3+" "Dy" "sp3" }
{ "Er3+" "Er" "sp3" }
{ "Tm3+" "Tm" "sp3" }
{ "Lu3+" "Lu" "sp3" }
{ "Hf4+" "Hf" "sp3" }
{ "Zr4+" "Zr" "sp3" }
{ "Ce4+" "Ce" "sp3" }
{ "U4+" "U" "sp3" }
{ "Pu4+" "Pu" "sp3" }
{ "Th4+" "Th" "sp3" }
}
loadOff atomic_ions.lib
loadOff solvents.lib
loadOff tip4pd.off
HOH = T4D
WAT = T4D
loadAmberParams frcmod.tip4pd
loadAmberParams frcmod.ionsjc_tip4pew
loadAmberParams frcmod.ions234lm_126_tip4pew