pair_style hybrid lj/cut/tip4p/long ${Otype} ${Htype} ${waterbond} ${waterangle} 0.1546 13.0 airebo 3.0 0 1 # ------------- Coefficients ---------------- # AIREBO: pair_coeff * * airebo CH.airebo_real C NULL NULL NULL NULL NULL NULL C NULL H NULL # Lennard-Jones: sigmaAB = (1/2)(sigmaAA + sigmaBB), epsilonAB = (epsilonAA*epsilonBB)^1/2 # Syntax: pair_coeff atom_i atom_j epsilon sigma pair_coeff ${Ctype} ${CLtype} lj/cut/tip4p/long 0.0317022 4.2821 # C-CL pair_coeff ${Ctype} ${Htype} lj/cut/tip4p/long 0 0 # C-H pair_coeff ${Ctype} ${Otype} lj/cut/tip4p/long 0.118238 3.28203 # C-O pair_coeff ${Ctype} ${pistontype} lj/cut/tip4p/long 0.0859 3.3997 # C-piston pair_coeff ${Ctype} ${NAtype} lj/cut/tip4p/long 0.120273 2.8293 # C-NA pair_coeff ${Ctype} ${zCotype} lj/cut/tip4p/long 0.0777095 3.47485 # C-zCo pair_coeff ${Ctype} ${zOtype} lj/cut/tip4p/long 0.115388 3.23485 # C-zO pair_coeff ${Ctype} ${zHotype} lj/cut/tip4p/long 0 0 # C-zHo pair_coeff ${CLtype} ${CLtype} lj/cut/tip4p/long 0.0117 5.1645 # CL-CL pair_coeff ${CLtype} ${Htype} lj/cut/tip4p/long 0 0 # CL-H pair_coeff ${CLtype} ${Otype} lj/cut/tip4p/long 0.0436369 4.16443 # CL-O pair_coeff ${CLtype} ${pistontype} lj/cut/tip4p/long 0.0317022 4.2821 # CL-piston pair_coeff ${CLtype} ${NAtype} lj/cut/tip4p/long 0.0443878 3.7117 # CL-NA pair_coeff ${CLtype} ${zCotype} lj/cut/tip4p/long 0.0286794 4.35725 # CL-zCo pair_coeff ${CLtype} ${zChtype} lj/cut/tip4p/long 0.0231991 4.07475 # CL-zCh pair_coeff ${CLtype} ${zOtype} lj/cut/tip4p/long 0.0425852 4.11725 # CL-zO pair_coeff ${CLtype} ${zHctype} lj/cut/tip4p/long 0.0187662 3.79225 # CL-zHc pair_coeff ${CLtype} ${zHotype} lj/cut/tip4p/long 0 0 # CL-zHo pair_coeff ${Htype} ${Htype} lj/cut/tip4p/long 0 0 # H-H pair_coeff ${Htype} ${Otype} lj/cut/tip4p/long 0 0 # H-O pair_coeff ${Htype} ${pistontype} lj/cut/tip4p/long 0 0 # H-piston pair_coeff ${Htype} ${NAtype} lj/cut/tip4p/long 0 0 # H-NA pair_coeff ${Htype} ${zCotype} lj/cut/tip4p/long 0 0 # H-zCo pair_coeff ${Htype} ${zChtype} lj/cut/tip4p/long 0 0 # H-zCh pair_coeff ${Htype} ${zOtype} lj/cut/tip4p/long 0 0 # H-zO pair_coeff ${Htype} ${zHctype} lj/cut/tip4p/long 0 0 # H-zHc pair_coeff ${Htype} ${zHotype} lj/cut/tip4p/long 0 0 # H-zHo pair_coeff ${Otype} ${Otype} lj/cut/tip4p/long 0.16275 3.16435 # O-O pair_coeff ${Otype} ${pistontype} lj/cut/tip4p/long 0.118238 3.28203 # O-piston pair_coeff ${Otype} ${NAtype} lj/cut/tip4p/long 0.165551 2.71163 # O-NA pair_coeff ${Otype} ${zCotype} lj/cut/tip4p/long 0.106964 3.35717 # O-zCo pair_coeff ${Otype} ${zChtype} lj/cut/tip4p/long 0.0865246 3.07468 # O-zCh pair_coeff ${Otype} ${zOtype} lj/cut/tip4p/long 0.158828 3.11718 # O-zO pair_coeff ${Otype} ${zHctype} lj/cut/tip4p/long 0.0699912 2.79218 # O-zHc pair_coeff ${Otype} ${zHotype} lj/cut/tip4p/long 0 0 # O-zHo pair_coeff ${pistontype} ${pistontype} lj/cut/tip4p/long 0.0859 3.3997 # piston-piston pair_coeff ${pistontype} ${NAtype} lj/cut/tip4p/long 0.120273 2.8293 # piston-NA pair_coeff ${pistontype} ${zCotype} lj/cut/tip4p/long 0.0777095 3.47485 # piston-zCo pair_coeff ${pistontype} ${zChtype} lj/cut/tip4p/long 0.0628602 3.19235 # piston-zCh pair_coeff ${pistontype} ${zOtype} lj/cut/tip4p/long 0.115388 3.23485 # piston-zO pair_coeff ${pistontype} ${zHctype} lj/cut/tip4p/long 0.0508487 2.90985 # piston-zHc pair_coeff ${pistontype} ${zHotype} lj/cut/tip4p/long 0 0 # piston-zHo pair_coeff ${NAtype} ${NAtype} lj/cut/tip4p/long 0.1684 2.2589 # NA-NA pair_coeff ${NAtype} ${zCotype} lj/cut/tip4p/long 0.108805 2.90445 # NA-zCo pair_coeff ${NAtype} ${zChtype} lj/cut/tip4p/long 0.0880136 2.62195 # NA-zCh pair_coeff ${NAtype} ${zOtype} lj/cut/tip4p/long 0.161561 2.66445 # NA-zO pair_coeff ${NAtype} ${zHctype} lj/cut/tip4p/long 0.0711958 2.33945 # NA-zHc pair_coeff ${NAtype} ${zHotype} lj/cut/tip4p/long 0 0 # NA-zHo pair_coeff ${zCotype} ${zCotype} lj/cut/tip4p/long 0.0703 3.55 # zCo-zCo pair_coeff ${zCotype} ${zChtype} lj/cut/tip4p/long 0.0568665 3.2675 # zCo-zCh pair_coeff ${zCotype} ${zOtype} lj/cut/tip4p/long 0.104386 3.31 # zCo-zO pair_coeff ${zCotype} ${zHctype} lj/cut/tip4p/long 0.0460003 2.985 # zCo-zHc pair_coeff ${zCotype} ${zHotype} lj/cut/tip4p/long 0 0 # zCo-zHo pair_coeff ${zChtype} ${zOtype} lj/cut/tip4p/long 0.0844393 3.0275 # zCh-zO pair_coeff ${zChtype} ${zHotype} lj/cut/tip4p/long 0 0 # zCh-zHo pair_coeff ${zOtype} ${zOtype} lj/cut/tip4p/long 0.155 3.07 # zO-zO pair_coeff ${zOtype} ${zHctype} lj/cut/tip4p/long 0.0683045 2.745 # zO-zHc pair_coeff ${zOtype} ${zHotype} lj/cut/tip4p/long 0 0 # zO-zHo pair_coeff ${zHctype} ${zHotype} lj/cut/tip4p/long 0 0 # zHc-zHo pair_coeff ${zHotype} ${zHotype} lj/cut/tip4p/long 0 0 # zHo-zHo