3 1 OWE 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2 HWE 0.1000000000E+01 0.0000000000E+00 0.0000000000E+00 3 HWE -.3333132476E+00 0.9428161427E+00 0.0000000000E+00 # # OWE # / \ # HWE HWE # # # Force Field by: # # H.J.C. Berendsen, J.R. Grigera, T.P. Straatsma # J. Phys. Chem., 1987, 91, 6269. # # TIP: running the simulation with rigid molecules is faster than using # constrains. However, if Pakmol is used, a quaternion error is obtain. # To solve this problem, run a small simulation (e.g. 5 steps) using # contrains and then you can switch the force field for rigid molecules. # Constrain UNITS CONSTRAINS 1 append 2 3 ATOM 1 O1 0.000 0.000 0.000 ATOM 2 H2 1.000 0.000 0.000 ATOM 3 H3 -0.333 0.943 0.000