echo both #log log.lammps units real boundary p p p atom_style full bond_style harmonic dihedral_style harmonic improper_style fourier pair_style lj/cut/coul/long 12.500 kspace_style ewald 1e-5 #Potential Description read_data UIO-66-A.data extra/atom/types 6 extra/bond/types 1 extra/angle/types 1 pair_coeff 1 1 0.105 3.43085 pair_coeff 1 2 0.0679706 3.00099 pair_coeff 1 3 0.0793725 3.2745 pair_coeff 1 4 0.0793725 3.2745 pair_coeff 1 5 0.0851176 3.10701 pair_coeff 1 6 0.0770227 3.32066 pair_coeff 1 7 0.127697 3.29577 pair_coeff 1 8 0 0 pair_coeff 1 9 0.192414 2.72225 pair_coeff 1 10 0.0366606 4.07075 pair_coeff 2 2 0.044 2.57113 pair_coeff 2 3 0.0513809 2.84464 pair_coeff 2 4 0.0513809 2.84464 pair_coeff 2 5 0.0550999 2.67715 pair_coeff 2 7 0.0826632 2.8531 pair_coeff 2 8 0 0 pair_coeff 2 9 0.124557 2.35662 pair_coeff 2 10 0.0237318 3.524 pair_coeff 3 3 0.06 3.11815 pair_coeff 3 4 0.06 3.11815 pair_coeff 3 5 0.0643428 2.95066 pair_coeff 3 7 0.0965298 3.14198 pair_coeff 3 8 0 0 pair_coeff 3 9 0.145451 2.59523 pair_coeff 3 10 0.0277128 3.88081 pair_coeff 4 4 0.06 3.11815 pair_coeff 4 5 0.0643428 2.95066 pair_coeff 4 7 0.0965298 3.14198 pair_coeff 4 8 0 0 pair_coeff 4 9 0.145451 2.59523 pair_coeff 4 10 0.0277128 3.88081 pair_coeff 5 5 0.069 2.78317 pair_coeff 5 7 0.103517 2.96842 pair_coeff 5 8 0 0 pair_coeff 5 9 0.155979 2.45187 pair_coeff 5 10 0.0297187 3.66643 pair_coeff 6 6 0.0565 3.214 pair_coeff 6 7 0.093672 3.18991 pair_coeff 6 8 0 0 pair_coeff 6 9 0.141145 2.63481 pair_coeff 6 10 0.0268924 3.94 pair_coeff 7 7 0.1553 3.166 pair_coeff 7 8 0 0 pair_coeff 7 9 0.234006 2.61506 pair_coeff 7 10 0.0445852 3.91047 pair_coeff 8 8 0 0 pair_coeff 8 9 0 0 pair_coeff 8 10 0 0 pair_coeff 9 9 0.3526 2.16 pair_coeff 9 10 0.0671809 3.22998 pair_coeff 10 10 0.0128 4.83 pair_coeff 11 11 0.0565 3.214 bond_coeff 1 462.655 1.37926 bond_coeff 2 357.44 1.08142 bond_coeff 3 646.681 1.31194 bond_coeff 4 391.67 1.458 bond_coeff 5 850.879 0.861362 bond_coeff 6 291.001 2.233 bond_coeff 7 355.874 2.107 bond_coeff 8 450 1 angle_style hybrid harmonic cosine/periodic fourier angle_coeff 1 cosine/periodic 117.010657 -1 3 # C_R C_R C_R angle_coeff 2 cosine/periodic 76.817955 -1 3 # C_R C_R H_ angle_coeff 3 cosine/periodic 217.450257 -1 3 # O_R C_R O_R angle_coeff 4 cosine/periodic 137.761490 -1 3 # O_R C_R C_R angle_coeff 5 cosine/periodic 101.626578 -1 3 # C_R C_R C_R angle_coeff 6 cosine/periodic 76.212906 -1 3 # Zr3+4 O_R C_R angle_coeff 7 fourier 33.364842 1.898490 2.651251 0.799497 # Zr3+4 O_ 3_z Zr3+4 angle_coeff 8 fourier 42.261982 1.898490 2.651251 0.799497 # Zr3+4 O_ 3_z H_ angle_coeff 9 fourier 107.194822 0.386699 -0.464206 0.295566 # O_3_z Zr 3+4 O_3_z angle_coeff 10 fourier 12.062447 1.419206 1.997307 0.639735 # O_R Zr3+ 4 O_3_z angle_coeff 11 fourier 52.261816 0.288066 -0.230935 0.262689 # O_R Zr3+ 4 O_R angle_coeff 12 fourier 56.657491 0.279018 -0.200470 0.259673 # O_R Zr3+ 4 O_3_z angle_coeff 13 fourier 13.999898 0.593442 0.817077 0.364481 # O_R Zr3+ 4 O_R angle_coeff 14 fourier 31.114298 0.286249 0.225097 0.262083 # O_3_z Zr3+4 O_3_z angle_coeff 15 harmonic 55 109.47 dihedral_coeff 1 1.49714 -1 2 dihedral_coeff 2 2.2457 -1 2 dihedral_coeff 3 0.555556 -1 2 improper_coeff 1 2.000000 1.000000 -1.000000 0.000000 0 # H_ C_R C_R C_R mass 1 12.010700000 # C_R mass 2 1.007940000 #H_ mass 3 15.999400000 #O_R mass 4 15.999400000 #O_3_z mass 5 91.224000000 #Zr3+4 mass 6 12.0107 #piston_left mass 7 15.9994 #OT mass 8 1.008 # HT mass 9 22.989771 #Na+ mass 10 35.452999 #Cl- mass 11 12.0107 #piston_right group MOF empty reset_atoms image all change_box MOF x final 0 41.400800 y final 0 41.400800 z final -80 100 remap units box read_data reverse.data add append offset 5 7 14 3 1 write_data merge.data nocoeff