--- trunk/OOPSE-4/forceFields/DUFF2.frc 2006/06/05 18:24:45 2787 +++ trunk/OOPSE-4/forceFields/DUFF2.frc 2006/06/06 17:43:28 2802 @@ -60,8 +60,10 @@ Br 79.904 Cl- 35.4527 Na+ 22.98977 Ar 39.948 +GBAr 39.948 Br 79.904 Kr 83.80 +GBKr 83.80 U 1.00 GBPaper 48.0428 GBlinear 48.0428 @@ -89,6 +91,8 @@ PDIP 10.0 10.0 0 GBC6H6 88.781 88.781 177.561 GBCH3OH 4.056 20.258 20.999 GBH2O 1.777 0.581 1.196 +GBAr 1.777 0.581 1.196 +GBKr 1.777 0.581 1.196 PDIP 10.0 10.0 0 end DirectionalAtomTypes @@ -98,6 +102,8 @@ end GayBerneAtomTypes GBlinear 2.8104 9.993 0.774729 0.150814 1.0 GBC6H6 4.65 2.03 0.540 3.67 0.6 GBCH3OH 2.55 3.18 0.542 1.03 1.0 +GBAr 3.41 3.41 0.2381 1.0 1.0 +GBKr 3.83 3.83 0.3259 1.0 1.0 end GayBerneAtomTypes begin LennardJonesAtomTypes @@ -211,7 +217,7 @@ GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.169 TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 PDIP d 0.0 0.0 0.0 9.6064 GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 -GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.169 +GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.168 //HDP s 0.0 0.0 0.0 20.6 4.63 end MultipoleAtomTypes