--- trunk/samples/dipole/split_SSD.md 2005/03/10 21:51:20 428 +++ trunk/samples/dipole/split_SSD.md 2009/11/25 20:02:06 1390 @@ -1,7 +1,9 @@ + + #include "splitDipole.md" #include "water.md" -nComponents = 2; + component{ type = "HEAD"; nMol = 1; @@ -12,19 +14,18 @@ component{ nMol = 1; } -initialConfig = "./split_SSD.in"; ensemble = NVT; forceField = "DUFF"; forceFieldFileName = "Lipid.frc"; -useReactionField = "false"; +electrostaticSummationMethod = "none"; dielectric = 80.0; cutoffRadius = 9.0; switchingRadius = 7.8; -density = 0.0334; + targetTemp = 100.0; targetPressure = 1.0; @@ -38,3 +39,17 @@ useInitialExtendedSystemState = "false"; statusTime = 10; useInitialTime = "false"; useInitialExtendedSystemState = "false"; + + + + Time: 100000 + Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} + Thermostat: 0.143595 , 14398.3 + Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} + + + 0 pvqj 1.190942 0.027501 -0.023832 -0.000000e+00 0.000000e+00 -0.000000e+00 7.267000e-03 1.466900e-02 -1.820000e-04 9.998660e-01 -0.000000e+00 0.000000e+00 0.000000e+00 + 1 pvqj 4.295467 -0.008031 0.435229 0.000000e+00 -0.000000e+00 0.000000e+00 3.628000e-03 9.898270e-01 1.401060e-01 2.447900e-02 -0.000000e+00 0.000000e+00 -0.000000e+00 + + +