# # Load TIP3P-FB water model and ions for TIP3P-FB + Li/Merz ion parameters # (-1 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" } { "OW" "O" "sp3" } { "HW" "H" "sp3" } } loadOff atomic_ions.lib loadOff solvents.lib HOH = FB3 WAT = FB3 mods2 = loadamberparams frcmod.tip3pfb loadAmberParams frcmod.ionslm_126_fb3