--- trunk/samples/dipole/splitInWater.md 2005/09/20 15:34:15 612 +++ trunk/samples/dipole/splitInWater.md 2005/12/06 16:49:59 790 @@ -1,7 +1,7 @@ #include "splitDipole.md" #include "water.md" -nComponents = 2; + component{ type = "HEAD"; nMol = 1; @@ -22,8 +22,8 @@ switchingRadius = 7.8; cutoffRadius = 9.0; switchingRadius = 7.8; -density = 0.0334; + targetTemp = 300; targetPressure = 1.0;