## Initialization units real dimension 3 boundary p p p atom_style full processors * * * pair_style lj/cut/coul/long 10 bond_style hybrid harmonic morse angle_style harmonic dihedral_style opls special_bonds lj/coul 0.0 0.0 0.5 dihedral no neighbor 2.0 bin neigh_modify delay 0 every 1 check yes read_data Test.data kspace_style pppm 1.0e-4 ## Pair coeff pair_coeff 1 1 0.1554160000 3.1655400000 pair_coeff 1 2 0.0005348300 3.2337850000 pair_coeff 1 3 0.0000000000 1.5827700000 pair_coeff 1 4 0.1554160000 3.1655400000 pair_coeff 1 5 0.0004546121 3.7183900000 pair_coeff 1 6 0.0005348300 3.2337700000 pair_coeff 1 7 0.1554160000 3.1655400000 pair_coeff 1 8 0.0003746165 4.2149300000 pair_coeff 1 9 0.1554160000 3.1655400000 pair_coeff 1 10 0.1554160000 3.1655400000 pair_coeff 1 11 0.1554160000 3.1655400000 pair_coeff 1 12 0.1421957158 2.7577700000 pair_coeff 1 13 0.1554160000 3.1655400000 pair_coeff 1 14 0.0000000000 1.5827700000 pair_coeff 1 15 0.1182685081 3.8946700000 pair_coeff 1 16 0.1012790995 3.3327700000 pair_coeff 1 17 0.1012790995 3.3327700000 pair_coeff 1 18 0.1012790995 3.3327700000 pair_coeff 1 19 0.1012790995 3.3327700000 pair_coeff 1 20 0.1012790995 3.3327700000 pair_coeff 1 21 0.1012790995 3.3327700000 pair_coeff 1 22 0.1012790995 3.3327700000 pair_coeff 1 23 0.1012790995 3.3327700000 pair_coeff 1 24 0.1012790995 3.3327700000 pair_coeff 1 25 0.1012790995 3.3327700000 pair_coeff 1 26 0.1012790995 3.3327700000 pair_coeff 1 27 0.1012790995 3.3327700000 pair_coeff 1 28 0.1012790995 3.3327700000 pair_coeff 1 29 0.1012790995 3.3327700000 pair_coeff 1 30 0.1012790995 3.3327700000 pair_coeff 1 31 0.1012790995 3.3327700000 pair_coeff 1 32 0.1625445170 3.2077700000 pair_coeff 1 33 0.1012790995 3.3327700000 pair_coeff 1 34 0.1012790995 3.3327700000 pair_coeff 1 35 0.1012790995 3.3327700000 pair_coeff 1 36 0.0682823550 2.8327700000 pair_coeff 1 37 0.0682823550 2.8327700000 pair_coeff 1 38 0.0682823550 2.8327700000 pair_coeff 1 39 0.0682823550 2.8327700000 pair_coeff 1 40 0.0682823550 2.8327700000 pair_coeff 1 41 0.0682823550 2.8327700000 pair_coeff 1 42 0.0682823550 2.8327700000 pair_coeff 1 43 0.0682823550 2.8327700000 pair_coeff 1 44 0.0682823550 2.8327700000 pair_coeff 1 45 0.0682823550 2.8327700000 pair_coeff 1 46 0.0682823550 2.8327700000 pair_coeff 1 47 0.0682823550 2.8327700000 pair_coeff 1 48 0.0682823550 2.8327700000 pair_coeff 1 49 0.0682823550 2.8327700000 pair_coeff 1 50 0.0682823550 2.8327700000 pair_coeff 1 51 0.0682823550 2.8327700000 pair_coeff 1 52 0.0682823550 2.8327700000 pair_coeff 1 53 0.0682823550 2.8327700000 pair_coeff 1 54 0.0682823550 2.8327700000 pair_coeff 1 55 0.0682823550 2.8327700000 pair_coeff 1 56 0.0682823550 2.8327700000 pair_coeff 1 57 0.0682823550 2.8327700000 pair_coeff 1 58 0.0682823550 2.8327700000 pair_coeff 1 59 0.0682823550 2.8327700000 pair_coeff 1 60 0.0682823550 2.8327700000 pair_coeff 1 61 0.0682823550 2.8327700000 pair_coeff 1 62 0.0682823550 2.8327700000 pair_coeff 1 63 0.0682823550 2.8327700000 pair_coeff 1 64 0.0682823550 2.8327700000 pair_coeff 1 65 0.0682823550 2.8327700000 pair_coeff 1 66 0.0682823550 2.8327700000 pair_coeff 1 67 0.0682823550 2.8327700000 pair_coeff 1 68 0.0682823550 2.8327700000 pair_coeff 1 69 0.0682823550 2.8327700000 pair_coeff 1 70 0.0682823550 2.8327700000 pair_coeff 1 71 0.0682823550 2.8327700000 pair_coeff 1 72 0.0682823550 2.8327700000 pair_coeff 1 73 0.0682823550 2.8327700000 pair_coeff 1 74 0.0682823550 2.8327700000 pair_coeff 1 75 0.0682823550 2.8327700000 pair_coeff 1 76 0.0682823550 2.8327700000 pair_coeff 1 77 0.0682823550 2.8327700000 pair_coeff 2 2 0.0000018405 3.3020300000 pair_coeff 2 3 0.0000000000 1.6510150000 pair_coeff 2 4 0.0005348300 3.2337850000 pair_coeff 2 5 0.0000015644 3.7866350000 pair_coeff 2 6 0.0000018405 3.3020150000 pair_coeff 2 7 0.0005348300 3.2337850000 pair_coeff 2 8 0.0000012892 4.2831750000 pair_coeff 2 9 0.0005348300 3.2337850000 pair_coeff 2 10 0.0005348300 3.2337850000 pair_coeff 2 11 0.0005348300 3.2337850000 pair_coeff 2 12 0.0004893353 2.8260150000 pair_coeff 2 13 0.0005348300 3.2337850000 pair_coeff 2 14 0.0000000000 1.6510150000 pair_coeff 2 15 0.0004069951 3.9629150000 pair_coeff 2 16 0.0003485298 3.4010150000 pair_coeff 2 17 0.0003485298 3.4010150000 pair_coeff 2 18 0.0003485298 3.4010150000 pair_coeff 2 19 0.0003485298 3.4010150000 pair_coeff 2 20 0.0003485298 3.4010150000 pair_coeff 2 21 0.0003485298 3.4010150000 pair_coeff 2 22 0.0003485298 3.4010150000 pair_coeff 2 23 0.0003485298 3.4010150000 pair_coeff 2 24 0.0003485298 3.4010150000 pair_coeff 2 25 0.0003485298 3.4010150000 pair_coeff 2 26 0.0003485298 3.4010150000 pair_coeff 2 27 0.0003485298 3.4010150000 pair_coeff 2 28 0.0003485298 3.4010150000 pair_coeff 2 29 0.0003485298 3.4010150000 pair_coeff 2 30 0.0003485298 3.4010150000 pair_coeff 2 31 0.0003485298 3.4010150000 pair_coeff 2 32 0.0005593612 3.2760150000 pair_coeff 2 33 0.0003485298 3.4010150000 pair_coeff 2 34 0.0003485298 3.4010150000 pair_coeff 2 35 0.0003485298 3.4010150000 pair_coeff 2 36 0.0002349787 2.9010150000 pair_coeff 2 37 0.0002349787 2.9010150000 pair_coeff 2 38 0.0002349787 2.9010150000 pair_coeff 2 39 0.0002349787 2.9010150000 pair_coeff 2 40 0.0002349787 2.9010150000 pair_coeff 2 41 0.0002349787 2.9010150000 pair_coeff 2 42 0.0002349787 2.9010150000 pair_coeff 2 43 0.0002349787 2.9010150000 pair_coeff 2 44 0.0002349787 2.9010150000 pair_coeff 2 45 0.0002349787 2.9010150000 pair_coeff 2 46 0.0002349787 2.9010150000 pair_coeff 2 47 0.0002349787 2.9010150000 pair_coeff 2 48 0.0002349787 2.9010150000 pair_coeff 2 49 0.0002349787 2.9010150000 pair_coeff 2 50 0.0002349787 2.9010150000 pair_coeff 2 51 0.0002349787 2.9010150000 pair_coeff 2 52 0.0002349787 2.9010150000 pair_coeff 2 53 0.0002349787 2.9010150000 pair_coeff 2 54 0.0002349787 2.9010150000 pair_coeff 2 55 0.0002349787 2.9010150000 pair_coeff 2 56 0.0002349787 2.9010150000 pair_coeff 2 57 0.0002349787 2.9010150000 pair_coeff 2 58 0.0002349787 2.9010150000 pair_coeff 2 59 0.0002349787 2.9010150000 pair_coeff 2 60 0.0002349787 2.9010150000 pair_coeff 2 61 0.0002349787 2.9010150000 pair_coeff 2 62 0.0002349787 2.9010150000 pair_coeff 2 63 0.0002349787 2.9010150000 pair_coeff 2 64 0.0002349787 2.9010150000 pair_coeff 2 65 0.0002349787 2.9010150000 pair_coeff 2 66 0.0002349787 2.9010150000 pair_coeff 2 67 0.0002349787 2.9010150000 pair_coeff 2 68 0.0002349787 2.9010150000 pair_coeff 2 69 0.0002349787 2.9010150000 pair_coeff 2 70 0.0002349787 2.9010150000 pair_coeff 2 71 0.0002349787 2.9010150000 pair_coeff 2 72 0.0002349787 2.9010150000 pair_coeff 2 73 0.0002349787 2.9010150000 pair_coeff 2 74 0.0002349787 2.9010150000 pair_coeff 2 75 0.0002349787 2.9010150000 pair_coeff 2 76 0.0002349787 2.9010150000 pair_coeff 2 77 0.0002349787 2.9010150000 pair_coeff 3 3 0.0000000000 0.0000000000 pair_coeff 3 4 0.0000000000 1.5827700000 pair_coeff 3 5 0.0000000000 2.1356200000 pair_coeff 3 6 0.0000000000 1.6510000000 pair_coeff 3 7 0.0000000000 1.5827700000 pair_coeff 3 8 0.0000000000 2.6321600000 pair_coeff 3 9 0.0000000000 1.5827700000 pair_coeff 3 10 0.0000000000 1.5827700000 pair_coeff 3 11 0.0000000000 1.5827700000 pair_coeff 3 12 0.0000000000 1.1750000000 pair_coeff 3 13 0.0000000000 1.5827700000 pair_coeff 3 14 0.0000000000 0.0000000000 pair_coeff 3 15 0.0000000000 2.3119000000 pair_coeff 3 16 0.0000000000 1.7500000000 pair_coeff 3 17 0.0000000000 1.7500000000 pair_coeff 3 18 0.0000000000 1.7500000000 pair_coeff 3 19 0.0000000000 1.7500000000 pair_coeff 3 20 0.0000000000 1.7500000000 pair_coeff 3 21 0.0000000000 1.7500000000 pair_coeff 3 22 0.0000000000 1.7500000000 pair_coeff 3 23 0.0000000000 1.7500000000 pair_coeff 3 24 0.0000000000 1.7500000000 pair_coeff 3 25 0.0000000000 1.7500000000 pair_coeff 3 26 0.0000000000 1.7500000000 pair_coeff 3 27 0.0000000000 1.7500000000 pair_coeff 3 28 0.0000000000 1.7500000000 pair_coeff 3 29 0.0000000000 1.7500000000 pair_coeff 3 30 0.0000000000 1.7500000000 pair_coeff 3 31 0.0000000000 1.7500000000 pair_coeff 3 32 0.0000000000 1.6250000000 pair_coeff 3 33 0.0000000000 1.7500000000 pair_coeff 3 34 0.0000000000 1.7500000000 pair_coeff 3 35 0.0000000000 1.7500000000 pair_coeff 3 36 0.0000000000 1.2500000000 pair_coeff 3 37 0.0000000000 1.2500000000 pair_coeff 3 38 0.0000000000 1.2500000000 pair_coeff 3 39 0.0000000000 1.2500000000 pair_coeff 3 40 0.0000000000 1.2500000000 pair_coeff 3 41 0.0000000000 1.2500000000 pair_coeff 3 42 0.0000000000 1.2500000000 pair_coeff 3 43 0.0000000000 1.2500000000 pair_coeff 3 44 0.0000000000 1.2500000000 pair_coeff 3 45 0.0000000000 1.2500000000 pair_coeff 3 46 0.0000000000 1.2500000000 pair_coeff 3 47 0.0000000000 1.2500000000 pair_coeff 3 48 0.0000000000 1.2500000000 pair_coeff 3 49 0.0000000000 1.2500000000 pair_coeff 3 50 0.0000000000 1.2500000000 pair_coeff 3 51 0.0000000000 1.2500000000 pair_coeff 3 52 0.0000000000 1.2500000000 pair_coeff 3 53 0.0000000000 1.2500000000 pair_coeff 3 54 0.0000000000 1.2500000000 pair_coeff 3 55 0.0000000000 1.2500000000 pair_coeff 3 56 0.0000000000 1.2500000000 pair_coeff 3 57 0.0000000000 1.2500000000 pair_coeff 3 58 0.0000000000 1.2500000000 pair_coeff 3 59 0.0000000000 1.2500000000 pair_coeff 3 60 0.0000000000 1.2500000000 pair_coeff 3 61 0.0000000000 1.2500000000 pair_coeff 3 62 0.0000000000 1.2500000000 pair_coeff 3 63 0.0000000000 1.2500000000 pair_coeff 3 64 0.0000000000 1.2500000000 pair_coeff 3 65 0.0000000000 1.2500000000 pair_coeff 3 66 0.0000000000 1.2500000000 pair_coeff 3 67 0.0000000000 1.2500000000 pair_coeff 3 68 0.0000000000 1.2500000000 pair_coeff 3 69 0.0000000000 1.2500000000 pair_coeff 3 70 0.0000000000 1.2500000000 pair_coeff 3 71 0.0000000000 1.2500000000 pair_coeff 3 72 0.0000000000 1.2500000000 pair_coeff 3 73 0.0000000000 1.2500000000 pair_coeff 3 74 0.0000000000 1.2500000000 pair_coeff 3 75 0.0000000000 1.2500000000 pair_coeff 3 76 0.0000000000 1.2500000000 pair_coeff 3 77 0.0000000000 1.2500000000 pair_coeff 4 4 0.1554160000 3.1655400000 pair_coeff 4 5 0.0004546121 3.7183900000 pair_coeff 4 6 0.0005348300 3.2337700000 pair_coeff 4 7 0.1554160000 3.1655400000 pair_coeff 4 8 0.0003746165 4.2149300000 pair_coeff 4 9 0.1554160000 3.1655400000 pair_coeff 4 10 0.1554160000 3.1655400000 pair_coeff 4 11 0.1554160000 3.1655400000 pair_coeff 4 12 0.1421957158 2.7577700000 pair_coeff 4 13 0.1554160000 3.1655400000 pair_coeff 4 14 0.0000000000 1.5827700000 pair_coeff 4 15 0.1182685081 3.8946700000 pair_coeff 4 16 0.1012790995 3.3327700000 pair_coeff 4 17 0.1012790995 3.3327700000 pair_coeff 4 18 0.1012790995 3.3327700000 pair_coeff 4 19 0.1012790995 3.3327700000 pair_coeff 4 20 0.1012790995 3.3327700000 pair_coeff 4 21 0.1012790995 3.3327700000 pair_coeff 4 22 0.1012790995 3.3327700000 pair_coeff 4 23 0.1012790995 3.3327700000 pair_coeff 4 24 0.1012790995 3.3327700000 pair_coeff 4 25 0.1012790995 3.3327700000 pair_coeff 4 26 0.1012790995 3.3327700000 pair_coeff 4 27 0.1012790995 3.3327700000 pair_coeff 4 28 0.1012790995 3.3327700000 pair_coeff 4 29 0.1012790995 3.3327700000 pair_coeff 4 30 0.1012790995 3.3327700000 pair_coeff 4 31 0.1012790995 3.3327700000 pair_coeff 4 32 0.1625445170 3.2077700000 pair_coeff 4 33 0.1012790995 3.3327700000 pair_coeff 4 34 0.1012790995 3.3327700000 pair_coeff 4 35 0.1012790995 3.3327700000 pair_coeff 4 36 0.0682823550 2.8327700000 pair_coeff 4 37 0.0682823550 2.8327700000 pair_coeff 4 38 0.0682823550 2.8327700000 pair_coeff 4 39 0.0682823550 2.8327700000 pair_coeff 4 40 0.0682823550 2.8327700000 pair_coeff 4 41 0.0682823550 2.8327700000 pair_coeff 4 42 0.0682823550 2.8327700000 pair_coeff 4 43 0.0682823550 2.8327700000 pair_coeff 4 44 0.0682823550 2.8327700000 pair_coeff 4 45 0.0682823550 2.8327700000 pair_coeff 4 46 0.0682823550 2.8327700000 pair_coeff 4 47 0.0682823550 2.8327700000 pair_coeff 4 48 0.0682823550 2.8327700000 pair_coeff 4 49 0.0682823550 2.8327700000 pair_coeff 4 50 0.0682823550 2.8327700000 pair_coeff 4 51 0.0682823550 2.8327700000 pair_coeff 4 52 0.0682823550 2.8327700000 pair_coeff 4 53 0.0682823550 2.8327700000 pair_coeff 4 54 0.0682823550 2.8327700000 pair_coeff 4 55 0.0682823550 2.8327700000 pair_coeff 4 56 0.0682823550 2.8327700000 pair_coeff 4 57 0.0682823550 2.8327700000 pair_coeff 4 58 0.0682823550 2.8327700000 pair_coeff 4 59 0.0682823550 2.8327700000 pair_coeff 4 60 0.0682823550 2.8327700000 pair_coeff 4 61 0.0682823550 2.8327700000 pair_coeff 4 62 0.0682823550 2.8327700000 pair_coeff 4 63 0.0682823550 2.8327700000 pair_coeff 4 64 0.0682823550 2.8327700000 pair_coeff 4 65 0.0682823550 2.8327700000 pair_coeff 4 66 0.0682823550 2.8327700000 pair_coeff 4 67 0.0682823550 2.8327700000 pair_coeff 4 68 0.0682823550 2.8327700000 pair_coeff 4 69 0.0682823550 2.8327700000 pair_coeff 4 70 0.0682823550 2.8327700000 pair_coeff 4 71 0.0682823550 2.8327700000 pair_coeff 4 72 0.0682823550 2.8327700000 pair_coeff 4 73 0.0682823550 2.8327700000 pair_coeff 4 74 0.0682823550 2.8327700000 pair_coeff 4 75 0.0682823550 2.8327700000 pair_coeff 4 76 0.0682823550 2.8327700000 pair_coeff 4 77 0.0682823550 2.8327700000 pair_coeff 5 5 0.0000013298 4.2712400000 pair_coeff 5 6 0.0000015644 3.7866200000 pair_coeff 5 7 0.0004546121 3.7183900000 pair_coeff 5 8 0.0000010958 4.7677800000 pair_coeff 5 9 0.0004546121 3.7183900000 pair_coeff 5 10 0.0004546121 3.7183900000 pair_coeff 5 11 0.0004546121 3.7183900000 pair_coeff 5 12 0.0004159411 3.3106200000 pair_coeff 5 13 0.0004546121 3.7183900000 pair_coeff 5 14 0.0000000000 2.1356200000 pair_coeff 5 15 0.0003459509 4.4475200000 pair_coeff 5 16 0.0002962546 3.8856200000 pair_coeff 5 17 0.0002962546 3.8856200000 pair_coeff 5 18 0.0002962546 3.8856200000 pair_coeff 5 19 0.0002962546 3.8856200000 pair_coeff 5 20 0.0002962546 3.8856200000 pair_coeff 5 21 0.0002962546 3.8856200000 pair_coeff 5 22 0.0002962546 3.8856200000 pair_coeff 5 23 0.0002962546 3.8856200000 pair_coeff 5 24 0.0002962546 3.8856200000 pair_coeff 5 25 0.0002962546 3.8856200000 pair_coeff 5 26 0.0002962546 3.8856200000 pair_coeff 5 27 0.0002962546 3.8856200000 pair_coeff 5 28 0.0002962546 3.8856200000 pair_coeff 5 29 0.0002962546 3.8856200000 pair_coeff 5 30 0.0002962546 3.8856200000 pair_coeff 5 31 0.0002962546 3.8856200000 pair_coeff 5 32 0.0004754640 3.7606200000 pair_coeff 5 33 0.0002962546 3.8856200000 pair_coeff 5 34 0.0002962546 3.8856200000 pair_coeff 5 35 0.0002962546 3.8856200000 pair_coeff 5 36 0.0001997348 3.3856200000 pair_coeff 5 37 0.0001997348 3.3856200000 pair_coeff 5 38 0.0001997348 3.3856200000 pair_coeff 5 39 0.0001997348 3.3856200000 pair_coeff 5 40 0.0001997348 3.3856200000 pair_coeff 5 41 0.0001997348 3.3856200000 pair_coeff 5 42 0.0001997348 3.3856200000 pair_coeff 5 43 0.0001997348 3.3856200000 pair_coeff 5 44 0.0001997348 3.3856200000 pair_coeff 5 45 0.0001997348 3.3856200000 pair_coeff 5 46 0.0001997348 3.3856200000 pair_coeff 5 47 0.0001997348 3.3856200000 pair_coeff 5 48 0.0001997348 3.3856200000 pair_coeff 5 49 0.0001997348 3.3856200000 pair_coeff 5 50 0.0001997348 3.3856200000 pair_coeff 5 51 0.0001997348 3.3856200000 pair_coeff 5 52 0.0001997348 3.3856200000 pair_coeff 5 53 0.0001997348 3.3856200000 pair_coeff 5 54 0.0001997348 3.3856200000 pair_coeff 5 55 0.0001997348 3.3856200000 pair_coeff 5 56 0.0001997348 3.3856200000 pair_coeff 5 57 0.0001997348 3.3856200000 pair_coeff 5 58 0.0001997348 3.3856200000 pair_coeff 5 59 0.0001997348 3.3856200000 pair_coeff 5 60 0.0001997348 3.3856200000 pair_coeff 5 61 0.0001997348 3.3856200000 pair_coeff 5 62 0.0001997348 3.3856200000 pair_coeff 5 63 0.0001997348 3.3856200000 pair_coeff 5 64 0.0001997348 3.3856200000 pair_coeff 5 65 0.0001997348 3.3856200000 pair_coeff 5 66 0.0001997348 3.3856200000 pair_coeff 5 67 0.0001997348 3.3856200000 pair_coeff 5 68 0.0001997348 3.3856200000 pair_coeff 5 69 0.0001997348 3.3856200000 pair_coeff 5 70 0.0001997348 3.3856200000 pair_coeff 5 71 0.0001997348 3.3856200000 pair_coeff 5 72 0.0001997348 3.3856200000 pair_coeff 5 73 0.0001997348 3.3856200000 pair_coeff 5 74 0.0001997348 3.3856200000 pair_coeff 5 75 0.0001997348 3.3856200000 pair_coeff 5 76 0.0001997348 3.3856200000 pair_coeff 5 77 0.0001997348 3.3856200000 pair_coeff 6 6 0.0000018405 3.3020000000 pair_coeff 6 7 0.0005348300 3.2337700000 pair_coeff 6 8 0.0000012892 4.2831600000 pair_coeff 6 9 0.0005348300 3.2337700000 pair_coeff 6 10 0.0005348300 3.2337700000 pair_coeff 6 11 0.0005348300 3.2337700000 pair_coeff 6 12 0.0004893353 2.8260000000 pair_coeff 6 13 0.0005348300 3.2337700000 pair_coeff 6 14 0.0000000000 1.6510000000 pair_coeff 6 15 0.0004069951 3.9629000000 pair_coeff 6 16 0.0003485298 3.4010000000 pair_coeff 6 17 0.0003485298 3.4010000000 pair_coeff 6 18 0.0003485298 3.4010000000 pair_coeff 6 19 0.0003485298 3.4010000000 pair_coeff 6 20 0.0003485298 3.4010000000 pair_coeff 6 21 0.0003485298 3.4010000000 pair_coeff 6 22 0.0003485298 3.4010000000 pair_coeff 6 23 0.0003485298 3.4010000000 pair_coeff 6 24 0.0003485298 3.4010000000 pair_coeff 6 25 0.0003485298 3.4010000000 pair_coeff 6 26 0.0003485298 3.4010000000 pair_coeff 6 27 0.0003485298 3.4010000000 pair_coeff 6 28 0.0003485298 3.4010000000 pair_coeff 6 29 0.0003485298 3.4010000000 pair_coeff 6 30 0.0003485298 3.4010000000 pair_coeff 6 31 0.0003485298 3.4010000000 pair_coeff 6 32 0.0005593612 3.2760000000 pair_coeff 6 33 0.0003485298 3.4010000000 pair_coeff 6 34 0.0003485298 3.4010000000 pair_coeff 6 35 0.0003485298 3.4010000000 pair_coeff 6 36 0.0002349787 2.9010000000 pair_coeff 6 37 0.0002349787 2.9010000000 pair_coeff 6 38 0.0002349787 2.9010000000 pair_coeff 6 39 0.0002349787 2.9010000000 pair_coeff 6 40 0.0002349787 2.9010000000 pair_coeff 6 41 0.0002349787 2.9010000000 pair_coeff 6 42 0.0002349787 2.9010000000 pair_coeff 6 43 0.0002349787 2.9010000000 pair_coeff 6 44 0.0002349787 2.9010000000 pair_coeff 6 45 0.0002349787 2.9010000000 pair_coeff 6 46 0.0002349787 2.9010000000 pair_coeff 6 47 0.0002349787 2.9010000000 pair_coeff 6 48 0.0002349787 2.9010000000 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0.0444971909 2.9580398915 pair_coeff 22 76 0.0444971909 2.9580398915 pair_coeff 22 77 0.0444971909 2.9580398915 pair_coeff 23 23 0.0660000000 3.5000000000 pair_coeff 23 24 0.0660000000 3.5000000000 pair_coeff 23 25 0.0660000000 3.5000000000 pair_coeff 23 26 0.0660000000 3.5000000000 pair_coeff 23 27 0.0660000000 3.5000000000 pair_coeff 23 28 0.0660000000 3.5000000000 pair_coeff 23 29 0.0660000000 3.5000000000 pair_coeff 23 30 0.0660000000 3.5000000000 pair_coeff 23 31 0.0660000000 3.5000000000 pair_coeff 23 32 0.1059245014 3.3726843908 pair_coeff 23 33 0.0660000000 3.5000000000 pair_coeff 23 34 0.0660000000 3.5000000000 pair_coeff 23 35 0.0660000000 3.5000000000 pair_coeff 23 36 0.0444971909 2.9580398915 pair_coeff 23 37 0.0444971909 2.9580398915 pair_coeff 23 38 0.0444971909 2.9580398915 pair_coeff 23 39 0.0444971909 2.9580398915 pair_coeff 23 40 0.0444971909 2.9580398915 pair_coeff 23 41 0.0444971909 2.9580398915 pair_coeff 23 42 0.0444971909 2.9580398915 pair_coeff 23 43 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0.0444971909 2.9580398915 pair_coeff 23 67 0.0444971909 2.9580398915 pair_coeff 23 68 0.0444971909 2.9580398915 pair_coeff 23 69 0.0444971909 2.9580398915 pair_coeff 23 70 0.0444971909 2.9580398915 pair_coeff 23 71 0.0444971909 2.9580398915 pair_coeff 23 72 0.0444971909 2.9580398915 pair_coeff 23 73 0.0444971909 2.9580398915 pair_coeff 23 74 0.0444971909 2.9580398915 pair_coeff 23 75 0.0444971909 2.9580398915 pair_coeff 23 76 0.0444971909 2.9580398915 pair_coeff 23 77 0.0444971909 2.9580398915 pair_coeff 24 24 0.0660000000 3.5000000000 pair_coeff 24 25 0.0660000000 3.5000000000 pair_coeff 24 26 0.0660000000 3.5000000000 pair_coeff 24 27 0.0660000000 3.5000000000 pair_coeff 24 28 0.0660000000 3.5000000000 pair_coeff 24 29 0.0660000000 3.5000000000 pair_coeff 24 30 0.0660000000 3.5000000000 pair_coeff 24 31 0.0660000000 3.5000000000 pair_coeff 24 32 0.1059245014 3.3726843908 pair_coeff 24 33 0.0660000000 3.5000000000 pair_coeff 24 34 0.0660000000 3.5000000000 pair_coeff 24 35 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0.0444971909 2.9580398915 pair_coeff 26 46 0.0444971909 2.9580398915 pair_coeff 26 47 0.0444971909 2.9580398915 pair_coeff 26 48 0.0444971909 2.9580398915 pair_coeff 26 49 0.0444971909 2.9580398915 pair_coeff 26 50 0.0444971909 2.9580398915 pair_coeff 26 51 0.0444971909 2.9580398915 pair_coeff 26 52 0.0444971909 2.9580398915 pair_coeff 26 53 0.0444971909 2.9580398915 pair_coeff 26 54 0.0444971909 2.9580398915 pair_coeff 26 55 0.0444971909 2.9580398915 pair_coeff 26 56 0.0444971909 2.9580398915 pair_coeff 26 57 0.0444971909 2.9580398915 pair_coeff 26 58 0.0444971909 2.9580398915 pair_coeff 26 59 0.0444971909 2.9580398915 pair_coeff 26 60 0.0444971909 2.9580398915 pair_coeff 26 61 0.0444971909 2.9580398915 pair_coeff 26 62 0.0444971909 2.9580398915 pair_coeff 26 63 0.0444971909 2.9580398915 pair_coeff 26 64 0.0444971909 2.9580398915 pair_coeff 26 65 0.0444971909 2.9580398915 pair_coeff 26 66 0.0444971909 2.9580398915 pair_coeff 26 67 0.0444971909 2.9580398915 pair_coeff 26 68 0.0444971909 2.9580398915 pair_coeff 26 69 0.0444971909 2.9580398915 pair_coeff 26 70 0.0444971909 2.9580398915 pair_coeff 26 71 0.0444971909 2.9580398915 pair_coeff 26 72 0.0444971909 2.9580398915 pair_coeff 26 73 0.0444971909 2.9580398915 pair_coeff 26 74 0.0444971909 2.9580398915 pair_coeff 26 75 0.0444971909 2.9580398915 pair_coeff 26 76 0.0444971909 2.9580398915 pair_coeff 26 77 0.0444971909 2.9580398915 pair_coeff 27 27 0.0660000000 3.5000000000 pair_coeff 27 28 0.0660000000 3.5000000000 pair_coeff 27 29 0.0660000000 3.5000000000 pair_coeff 27 30 0.0660000000 3.5000000000 pair_coeff 27 31 0.0660000000 3.5000000000 pair_coeff 27 32 0.1059245014 3.3726843908 pair_coeff 27 33 0.0660000000 3.5000000000 pair_coeff 27 34 0.0660000000 3.5000000000 pair_coeff 27 35 0.0660000000 3.5000000000 pair_coeff 27 36 0.0444971909 2.9580398915 pair_coeff 27 37 0.0444971909 2.9580398915 pair_coeff 27 38 0.0444971909 2.9580398915 pair_coeff 27 39 0.0444971909 2.9580398915 pair_coeff 27 40 0.0444971909 2.9580398915 pair_coeff 27 41 0.0444971909 2.9580398915 pair_coeff 27 42 0.0444971909 2.9580398915 pair_coeff 27 43 0.0444971909 2.9580398915 pair_coeff 27 44 0.0444971909 2.9580398915 pair_coeff 27 45 0.0444971909 2.9580398915 pair_coeff 27 46 0.0444971909 2.9580398915 pair_coeff 27 47 0.0444971909 2.9580398915 pair_coeff 27 48 0.0444971909 2.9580398915 pair_coeff 27 49 0.0444971909 2.9580398915 pair_coeff 27 50 0.0444971909 2.9580398915 pair_coeff 27 51 0.0444971909 2.9580398915 pair_coeff 27 52 0.0444971909 2.9580398915 pair_coeff 27 53 0.0444971909 2.9580398915 pair_coeff 27 54 0.0444971909 2.9580398915 pair_coeff 27 55 0.0444971909 2.9580398915 pair_coeff 27 56 0.0444971909 2.9580398915 pair_coeff 27 57 0.0444971909 2.9580398915 pair_coeff 27 58 0.0444971909 2.9580398915 pair_coeff 27 59 0.0444971909 2.9580398915 pair_coeff 27 60 0.0444971909 2.9580398915 pair_coeff 27 61 0.0444971909 2.9580398915 pair_coeff 27 62 0.0444971909 2.9580398915 pair_coeff 27 63 0.0444971909 2.9580398915 pair_coeff 27 64 0.0444971909 2.9580398915 pair_coeff 27 65 0.0444971909 2.9580398915 pair_coeff 27 66 0.0444971909 2.9580398915 pair_coeff 27 67 0.0444971909 2.9580398915 pair_coeff 27 68 0.0444971909 2.9580398915 pair_coeff 27 69 0.0444971909 2.9580398915 pair_coeff 27 70 0.0444971909 2.9580398915 pair_coeff 27 71 0.0444971909 2.9580398915 pair_coeff 27 72 0.0444971909 2.9580398915 pair_coeff 27 73 0.0444971909 2.9580398915 pair_coeff 27 74 0.0444971909 2.9580398915 pair_coeff 27 75 0.0444971909 2.9580398915 pair_coeff 27 76 0.0444971909 2.9580398915 pair_coeff 27 77 0.0444971909 2.9580398915 pair_coeff 28 28 0.0660000000 3.5000000000 pair_coeff 28 29 0.0660000000 3.5000000000 pair_coeff 28 30 0.0660000000 3.5000000000 pair_coeff 28 31 0.0660000000 3.5000000000 pair_coeff 28 32 0.1059245014 3.3726843908 pair_coeff 28 33 0.0660000000 3.5000000000 pair_coeff 28 34 0.0660000000 3.5000000000 pair_coeff 28 35 0.0660000000 3.5000000000 pair_coeff 28 36 0.0444971909 2.9580398915 pair_coeff 28 37 0.0444971909 2.9580398915 pair_coeff 28 38 0.0444971909 2.9580398915 pair_coeff 28 39 0.0444971909 2.9580398915 pair_coeff 28 40 0.0444971909 2.9580398915 pair_coeff 28 41 0.0444971909 2.9580398915 pair_coeff 28 42 0.0444971909 2.9580398915 pair_coeff 28 43 0.0444971909 2.9580398915 pair_coeff 28 44 0.0444971909 2.9580398915 pair_coeff 28 45 0.0444971909 2.9580398915 pair_coeff 28 46 0.0444971909 2.9580398915 pair_coeff 28 47 0.0444971909 2.9580398915 pair_coeff 28 48 0.0444971909 2.9580398915 pair_coeff 28 49 0.0444971909 2.9580398915 pair_coeff 28 50 0.0444971909 2.9580398915 pair_coeff 28 51 0.0444971909 2.9580398915 pair_coeff 28 52 0.0444971909 2.9580398915 pair_coeff 28 53 0.0444971909 2.9580398915 pair_coeff 28 54 0.0444971909 2.9580398915 pair_coeff 28 55 0.0444971909 2.9580398915 pair_coeff 28 56 0.0444971909 2.9580398915 pair_coeff 28 57 0.0444971909 2.9580398915 pair_coeff 28 58 0.0444971909 2.9580398915 pair_coeff 28 59 0.0444971909 2.9580398915 pair_coeff 28 60 0.0444971909 2.9580398915 pair_coeff 28 61 0.0444971909 2.9580398915 pair_coeff 28 62 0.0444971909 2.9580398915 pair_coeff 28 63 0.0444971909 2.9580398915 pair_coeff 28 64 0.0444971909 2.9580398915 pair_coeff 28 65 0.0444971909 2.9580398915 pair_coeff 28 66 0.0444971909 2.9580398915 pair_coeff 28 67 0.0444971909 2.9580398915 pair_coeff 28 68 0.0444971909 2.9580398915 pair_coeff 28 69 0.0444971909 2.9580398915 pair_coeff 28 70 0.0444971909 2.9580398915 pair_coeff 28 71 0.0444971909 2.9580398915 pair_coeff 28 72 0.0444971909 2.9580398915 pair_coeff 28 73 0.0444971909 2.9580398915 pair_coeff 28 74 0.0444971909 2.9580398915 pair_coeff 28 75 0.0444971909 2.9580398915 pair_coeff 28 76 0.0444971909 2.9580398915 pair_coeff 28 77 0.0444971909 2.9580398915 pair_coeff 29 29 0.0660000000 3.5000000000 pair_coeff 29 30 0.0660000000 3.5000000000 pair_coeff 29 31 0.0660000000 3.5000000000 pair_coeff 29 32 0.1059245014 3.3726843908 pair_coeff 29 33 0.0660000000 3.5000000000 pair_coeff 29 34 0.0660000000 3.5000000000 pair_coeff 29 35 0.0660000000 3.5000000000 pair_coeff 29 36 0.0444971909 2.9580398915 pair_coeff 29 37 0.0444971909 2.9580398915 pair_coeff 29 38 0.0444971909 2.9580398915 pair_coeff 29 39 0.0444971909 2.9580398915 pair_coeff 29 40 0.0444971909 2.9580398915 pair_coeff 29 41 0.0444971909 2.9580398915 pair_coeff 29 42 0.0444971909 2.9580398915 pair_coeff 29 43 0.0444971909 2.9580398915 pair_coeff 29 44 0.0444971909 2.9580398915 pair_coeff 29 45 0.0444971909 2.9580398915 pair_coeff 29 46 0.0444971909 2.9580398915 pair_coeff 29 47 0.0444971909 2.9580398915 pair_coeff 29 48 0.0444971909 2.9580398915 pair_coeff 29 49 0.0444971909 2.9580398915 pair_coeff 29 50 0.0444971909 2.9580398915 pair_coeff 29 51 0.0444971909 2.9580398915 pair_coeff 29 52 0.0444971909 2.9580398915 pair_coeff 29 53 0.0444971909 2.9580398915 pair_coeff 29 54 0.0444971909 2.9580398915 pair_coeff 29 55 0.0444971909 2.9580398915 pair_coeff 29 56 0.0444971909 2.9580398915 pair_coeff 29 57 0.0444971909 2.9580398915 pair_coeff 29 58 0.0444971909 2.9580398915 pair_coeff 29 59 0.0444971909 2.9580398915 pair_coeff 29 60 0.0444971909 2.9580398915 pair_coeff 29 61 0.0444971909 2.9580398915 pair_coeff 29 62 0.0444971909 2.9580398915 pair_coeff 29 63 0.0444971909 2.9580398915 pair_coeff 29 64 0.0444971909 2.9580398915 pair_coeff 29 65 0.0444971909 2.9580398915 pair_coeff 29 66 0.0444971909 2.9580398915 pair_coeff 29 67 0.0444971909 2.9580398915 pair_coeff 29 68 0.0444971909 2.9580398915 pair_coeff 29 69 0.0444971909 2.9580398915 pair_coeff 29 70 0.0444971909 2.9580398915 pair_coeff 29 71 0.0444971909 2.9580398915 pair_coeff 29 72 0.0444971909 2.9580398915 pair_coeff 29 73 0.0444971909 2.9580398915 pair_coeff 29 74 0.0444971909 2.9580398915 pair_coeff 29 75 0.0444971909 2.9580398915 pair_coeff 29 76 0.0444971909 2.9580398915 pair_coeff 29 77 0.0444971909 2.9580398915 pair_coeff 30 30 0.0660000000 3.5000000000 pair_coeff 30 31 0.0660000000 3.5000000000 pair_coeff 30 32 0.1059245014 3.3726843908 pair_coeff 30 33 0.0660000000 3.5000000000 pair_coeff 30 34 0.0660000000 3.5000000000 pair_coeff 30 35 0.0660000000 3.5000000000 pair_coeff 30 36 0.0444971909 2.9580398915 pair_coeff 30 37 0.0444971909 2.9580398915 pair_coeff 30 38 0.0444971909 2.9580398915 pair_coeff 30 39 0.0444971909 2.9580398915 pair_coeff 30 40 0.0444971909 2.9580398915 pair_coeff 30 41 0.0444971909 2.9580398915 pair_coeff 30 42 0.0444971909 2.9580398915 pair_coeff 30 43 0.0444971909 2.9580398915 pair_coeff 30 44 0.0444971909 2.9580398915 pair_coeff 30 45 0.0444971909 2.9580398915 pair_coeff 30 46 0.0444971909 2.9580398915 pair_coeff 30 47 0.0444971909 2.9580398915 pair_coeff 30 48 0.0444971909 2.9580398915 pair_coeff 30 49 0.0444971909 2.9580398915 pair_coeff 30 50 0.0444971909 2.9580398915 pair_coeff 30 51 0.0444971909 2.9580398915 pair_coeff 30 52 0.0444971909 2.9580398915 pair_coeff 30 53 0.0444971909 2.9580398915 pair_coeff 30 54 0.0444971909 2.9580398915 pair_coeff 30 55 0.0444971909 2.9580398915 pair_coeff 30 56 0.0444971909 2.9580398915 pair_coeff 30 57 0.0444971909 2.9580398915 pair_coeff 30 58 0.0444971909 2.9580398915 pair_coeff 30 59 0.0444971909 2.9580398915 pair_coeff 30 60 0.0444971909 2.9580398915 pair_coeff 30 61 0.0444971909 2.9580398915 pair_coeff 30 62 0.0444971909 2.9580398915 pair_coeff 30 63 0.0444971909 2.9580398915 pair_coeff 30 64 0.0444971909 2.9580398915 pair_coeff 30 65 0.0444971909 2.9580398915 pair_coeff 30 66 0.0444971909 2.9580398915 pair_coeff 30 67 0.0444971909 2.9580398915 pair_coeff 30 68 0.0444971909 2.9580398915 pair_coeff 30 69 0.0444971909 2.9580398915 pair_coeff 30 70 0.0444971909 2.9580398915 pair_coeff 30 71 0.0444971909 2.9580398915 pair_coeff 30 72 0.0444971909 2.9580398915 pair_coeff 30 73 0.0444971909 2.9580398915 pair_coeff 30 74 0.0444971909 2.9580398915 pair_coeff 30 75 0.0444971909 2.9580398915 pair_coeff 30 76 0.0444971909 2.9580398915 pair_coeff 30 77 0.0444971909 2.9580398915 pair_coeff 31 31 0.0660000000 3.5000000000 pair_coeff 31 32 0.1059245014 3.3726843908 pair_coeff 31 33 0.0660000000 3.5000000000 pair_coeff 31 34 0.0660000000 3.5000000000 pair_coeff 31 35 0.0660000000 3.5000000000 pair_coeff 31 36 0.0444971909 2.9580398915 pair_coeff 31 37 0.0444971909 2.9580398915 pair_coeff 31 38 0.0444971909 2.9580398915 pair_coeff 31 39 0.0444971909 2.9580398915 pair_coeff 31 40 0.0444971909 2.9580398915 pair_coeff 31 41 0.0444971909 2.9580398915 pair_coeff 31 42 0.0444971909 2.9580398915 pair_coeff 31 43 0.0444971909 2.9580398915 pair_coeff 31 44 0.0444971909 2.9580398915 pair_coeff 31 45 0.0444971909 2.9580398915 pair_coeff 31 46 0.0444971909 2.9580398915 pair_coeff 31 47 0.0444971909 2.9580398915 pair_coeff 31 48 0.0444971909 2.9580398915 pair_coeff 31 49 0.0444971909 2.9580398915 pair_coeff 31 50 0.0444971909 2.9580398915 pair_coeff 31 51 0.0444971909 2.9580398915 pair_coeff 31 52 0.0444971909 2.9580398915 pair_coeff 31 53 0.0444971909 2.9580398915 pair_coeff 31 54 0.0444971909 2.9580398915 pair_coeff 31 55 0.0444971909 2.9580398915 pair_coeff 31 56 0.0444971909 2.9580398915 pair_coeff 31 57 0.0444971909 2.9580398915 pair_coeff 31 58 0.0444971909 2.9580398915 pair_coeff 31 59 0.0444971909 2.9580398915 pair_coeff 31 60 0.0444971909 2.9580398915 pair_coeff 31 61 0.0444971909 2.9580398915 pair_coeff 31 62 0.0444971909 2.9580398915 pair_coeff 31 63 0.0444971909 2.9580398915 pair_coeff 31 64 0.0444971909 2.9580398915 pair_coeff 31 65 0.0444971909 2.9580398915 pair_coeff 31 66 0.0444971909 2.9580398915 pair_coeff 31 67 0.0444971909 2.9580398915 pair_coeff 31 68 0.0444971909 2.9580398915 pair_coeff 31 69 0.0444971909 2.9580398915 pair_coeff 31 70 0.0444971909 2.9580398915 pair_coeff 31 71 0.0444971909 2.9580398915 pair_coeff 31 72 0.0444971909 2.9580398915 pair_coeff 31 73 0.0444971909 2.9580398915 pair_coeff 31 74 0.0444971909 2.9580398915 pair_coeff 31 75 0.0444971909 2.9580398915 pair_coeff 31 76 0.0444971909 2.9580398915 pair_coeff 31 77 0.0444971909 2.9580398915 pair_coeff 32 32 0.1700000000 3.2500000000 pair_coeff 32 33 0.1059245014 3.3726843908 pair_coeff 32 34 0.1059245014 3.3726843908 pair_coeff 32 35 0.1059245014 3.3726843908 pair_coeff 32 36 0.0714142843 2.8504385627 pair_coeff 32 37 0.0714142843 2.8504385627 pair_coeff 32 38 0.0714142843 2.8504385627 pair_coeff 32 39 0.0714142843 2.8504385627 pair_coeff 32 40 0.0714142843 2.8504385627 pair_coeff 32 41 0.0714142843 2.8504385627 pair_coeff 32 42 0.0714142843 2.8504385627 pair_coeff 32 43 0.0714142843 2.8504385627 pair_coeff 32 44 0.0714142843 2.8504385627 pair_coeff 32 45 0.0714142843 2.8504385627 pair_coeff 32 46 0.0714142843 2.8504385627 pair_coeff 32 47 0.0714142843 2.8504385627 pair_coeff 32 48 0.0714142843 2.8504385627 pair_coeff 32 49 0.0714142843 2.8504385627 pair_coeff 32 50 0.0714142843 2.8504385627 pair_coeff 32 51 0.0714142843 2.8504385627 pair_coeff 32 52 0.0714142843 2.8504385627 pair_coeff 32 53 0.0714142843 2.8504385627 pair_coeff 32 54 0.0714142843 2.8504385627 pair_coeff 32 55 0.0714142843 2.8504385627 pair_coeff 32 56 0.0714142843 2.8504385627 pair_coeff 32 57 0.0714142843 2.8504385627 pair_coeff 32 58 0.0714142843 2.8504385627 pair_coeff 32 59 0.0714142843 2.8504385627 pair_coeff 32 60 0.0714142843 2.8504385627 pair_coeff 32 61 0.0714142843 2.8504385627 pair_coeff 32 62 0.0714142843 2.8504385627 pair_coeff 32 63 0.0714142843 2.8504385627 pair_coeff 32 64 0.0714142843 2.8504385627 pair_coeff 32 65 0.0714142843 2.8504385627 pair_coeff 32 66 0.0714142843 2.8504385627 pair_coeff 32 67 0.0714142843 2.8504385627 pair_coeff 32 68 0.0714142843 2.8504385627 pair_coeff 32 69 0.0714142843 2.8504385627 pair_coeff 32 70 0.0714142843 2.8504385627 pair_coeff 32 71 0.0714142843 2.8504385627 pair_coeff 32 72 0.0714142843 2.8504385627 pair_coeff 32 73 0.0714142843 2.8504385627 pair_coeff 32 74 0.0714142843 2.8504385627 pair_coeff 32 75 0.0714142843 2.8504385627 pair_coeff 32 76 0.0714142843 2.8504385627 pair_coeff 32 77 0.0714142843 2.8504385627 pair_coeff 33 33 0.0660000000 3.5000000000 pair_coeff 33 34 0.0660000000 3.5000000000 pair_coeff 33 35 0.0660000000 3.5000000000 pair_coeff 33 36 0.0444971909 2.9580398915 pair_coeff 33 37 0.0444971909 2.9580398915 pair_coeff 33 38 0.0444971909 2.9580398915 pair_coeff 33 39 0.0444971909 2.9580398915 pair_coeff 33 40 0.0444971909 2.9580398915 pair_coeff 33 41 0.0444971909 2.9580398915 pair_coeff 33 42 0.0444971909 2.9580398915 pair_coeff 33 43 0.0444971909 2.9580398915 pair_coeff 33 44 0.0444971909 2.9580398915 pair_coeff 33 45 0.0444971909 2.9580398915 pair_coeff 33 46 0.0444971909 2.9580398915 pair_coeff 33 47 0.0444971909 2.9580398915 pair_coeff 33 48 0.0444971909 2.9580398915 pair_coeff 33 49 0.0444971909 2.9580398915 pair_coeff 33 50 0.0444971909 2.9580398915 pair_coeff 33 51 0.0444971909 2.9580398915 pair_coeff 33 52 0.0444971909 2.9580398915 pair_coeff 33 53 0.0444971909 2.9580398915 pair_coeff 33 54 0.0444971909 2.9580398915 pair_coeff 33 55 0.0444971909 2.9580398915 pair_coeff 33 56 0.0444971909 2.9580398915 pair_coeff 33 57 0.0444971909 2.9580398915 pair_coeff 33 58 0.0444971909 2.9580398915 pair_coeff 33 59 0.0444971909 2.9580398915 pair_coeff 33 60 0.0444971909 2.9580398915 pair_coeff 33 61 0.0444971909 2.9580398915 pair_coeff 33 62 0.0444971909 2.9580398915 pair_coeff 33 63 0.0444971909 2.9580398915 pair_coeff 33 64 0.0444971909 2.9580398915 pair_coeff 33 65 0.0444971909 2.9580398915 pair_coeff 33 66 0.0444971909 2.9580398915 pair_coeff 33 67 0.0444971909 2.9580398915 pair_coeff 33 68 0.0444971909 2.9580398915 pair_coeff 33 69 0.0444971909 2.9580398915 pair_coeff 33 70 0.0444971909 2.9580398915 pair_coeff 33 71 0.0444971909 2.9580398915 pair_coeff 33 72 0.0444971909 2.9580398915 pair_coeff 33 73 0.0444971909 2.9580398915 pair_coeff 33 74 0.0444971909 2.9580398915 pair_coeff 33 75 0.0444971909 2.9580398915 pair_coeff 33 76 0.0444971909 2.9580398915 pair_coeff 33 77 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0.0300000000 2.5000000000 pair_coeff 77 77 0.0300000000 2.5000000000 ## Group group MMT type <> 1 11 group Na type 12 group Ow type 13 group Hw type 14 group Water type 13 14 group Br type 15 group CTMA type <> 16 77 group Solute subtract all Water group OH type 3 4 group MMTExceptOH subtract MMT OH group ExceptMMT subtract all MMTExceptOH region 1 block EDGE EDGE EDGE EDGE 16 EDGE units box group region1 region 1 group MMT1 intersect MMT region1 group MMT2 subtract MMT MMT1 group MMT1-OH subtract MMT1 OH group MMT2-OH subtract MMT2 OH group MMT-OH subtract MMT OH group Mobile subtract all MMT-OH ## Optimization timestep 1.0 thermo 1000 min_style sd minimize 1.0e-15 1.0e-15 1000 100000 velocity MMT-OH set 0 0 0 fix 1 MMT-OH setforce 0 0 0 fix 2 Water shake 0.0001 10 0 b 2 a 6 compute myTemp Mobile temp fix 3 all nvt temp 5 300 $(100*dt) fix_modify 3 temp myTemp dump 1 all custom 1000 PreAll.dump id type x y z q mass dump 2 Solute custom 1000 PreSolute.dump id type x y z q mass dump_modify 1 sort id dump_modify 2 sort id run 1000 unfix 3 fix 4 all nvt temp 300 300 $(100*dt) fix_modify 4 temp myTemp run 5000 ## NPT reset_timestep 0 unfix 4 undump 2 undump 1 unfix 1 ##fix 5 MMT2-OH setforce 0 0 0 fix 6 MMT-OH setforce 0 0 NULL ##fix rigid1 MMT-OH rigid single force * off off on torque * off off off ##neigh_modify exclude group MMT2-OH MMT2-OH ##neigh_modify exclude group MMT1-OH MMT1-OH compute myTemp2 Mobile temp compute myPress all pressure myTemp2 fix 7 all npt temp 300 300 $(100*dt) aniso 1 1 $(1000*dt) ##fix_modify 7 temp myTemp2 press myPress ## Output dump 3 CTMA custom 1000 CTMA_unwrap.dump id type xu yu zu q mass dump 4 CTMA custom 1000 CTMA.dump id type x y z q mass dump 5 Ow custom 1000 Ow.dump id type x y z q mass dump 6 Hw custom 1000 Hw.dump id type x y z q mass dump 7 Na custom 1000 Na.dump id type x y z q mass dump 8 Solute custom 1000 Solute.dump id type x y z q mass vx vy vz dump 9 all custom 1000 All.dump id type x y z q mass vx vy vz ix iy iz dump 10 Br custom 1000 Br.dump id type x y z q mass dump_modify 3 sort id dump_modify 4 sort id dump_modify 5 sort id dump_modify 6 sort id dump_modify 7 sort id dump_modify 8 sort id dump_modify 9 sort id dump_modify 10 sort id restart 5000000 CTMAB-Intercalated-MMT.restart1 CTMAB-Intercalated-MMT.restart2 thermo_style custom step temp ke pe lx ly lz pxx pyy pzz pxy pxz pyz press run 100000000