#----interaction pair_style lj/cut/tip4p/long 6 7 1 1 0.1577 12.0 8.5 pair_coeff 1 1 0.0692 3.3900 pair_coeff 5 5 0.0135 4.2000 pair_coeff 4 4 0.4612 3.1300 pair_coeff 6 6 0.1554 3.1656 pair_coeff 7 7 0 0 pair_coeff 2 2 0.3526 2.1600 pair_coeff 3 3 0.0128 4.8305 #------Post process by Lorentz-Berthelot rules. pair_coeff 1 6 0.0850 3.4360 pair_coeff 1 7 0 2.6900 pair_coeff 1 5 0.030564686 3.795 pair_coeff 1 4 0.17864781 3.26 pair_coeff 1 2 0.156204737 2.775 pair_coeff 1 3 0.02976172 4.11025 pair_coeff 2 5 0.068993478 3.18 pair_coeff 2 4 0.403260611 2.645 pair_coeff 2 6 0.234081268 2.6628 pair_coeff 2 7 0 1.08 pair_coeff 2 3 0.06718095 3.49525 pair_coeff 5 6 0.045802838 3.6828 pair_coeff 5 7 0 2.1 pair_coeff 3 5 0.013145341 4.51525 pair_coeff 3 4 0.076833326 3.98025 pair_coeff 3 6 0.044599552 3.99805 pair_coeff 3 7 0 2.41525 pair_coeff 4 5 0.078906274 3.665 pair_coeff 4 6 0.267713429 3.1478 pair_coeff 4 7 0 1.565 pair_coeff 6 7 0 1.5828 #---------------------------bond bond_style harmonic angle_style harmonic dihedral_style none improper_style none bond_coeff * 1000.0 1.0 angle_coeff 1 100.0 104.52 set group ox charge -1.1794 set group hy charge 0.5897 set group na charge 1 set group cl charge -1 kspace_style pppm/tip4p 1.0e-4