--- trunk/OOPSE-4/samples/minimizer/tip4p_two.md 2006/08/31 11:36:54 2989 +++ trunk/OOPSE-4/samples/minimizer/tip4p_two.md 2006/08/31 20:12:12 2990 @@ -1,3 +1,5 @@ + + #include "water.md" @@ -6,7 +8,6 @@ initialConfig = "./tip4p_two.in"; nMol = 2; } -initialConfig = "./tip4p_two.in"; minimizer = CG; minimizerMaxIter = 5000; @@ -18,3 +19,16 @@ switchingRadius = 9.0; dielectric = 80.0; cutoffRadius = 12.0; switchingRadius = 9.0; + + + + Time: 10000 + Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }} + Thermostat: 0.136949 , 1115.21 + + + 0 pvqj -2.2274 -2.572 -2.8204 0.000000e+00 0.000000e+00 -0.000000e+00 -1.195100e-01 8.567900e-01 2.295800e-01 4.460100e-01 2.200000e-05 -2.700000e-05 7.000000e-06 + 1 pvqj -2.2274 -2.572 0 -0.000000e+00 -0.000000e+00 0.000000e+00 3.998900e-01 7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06 + + +