4 # four sites class 1 O 0.0 0.0 0.0 orient 0.0 0.0 0.0 class 2 H1 0.756950327 0.0 -0.5858822760 orient 0.0 0.0 0.0 class 2 H2 -0.756950327 0.0 -0.5858822760 orient 0.0 0.0 0.0 class 3 lp 0.0 0.0 -0.15 orient 0.0 0.0 0.0 matrix # lj sig eps rep att 1 1 lj 1.0 0.25 2510.4d3 2552.24 # need eps = 1/4 to cancel the 4.0 in the LJ potential # rep is kJ angstrom^12 / mol # att is kJ angstrom^6 / mol # coulomb sig k_c q_1 q_2 2 2 coulomb 1.0 1389.354848 0.52 0.52 2 3 coulomb 1.0 1389.354848 0.52 -1.04 3 3 coulomb 1.0 1389.354848 -1.04 -1.04 # k_c is measured in kJ/mol