--- trunk/OOPSE-4/forceFields/DUFF2.frc 2005/10/18 21:13:21 2383 +++ trunk/OOPSE-4/forceFields/DUFF2.frc 2005/10/26 23:30:23 2396 @@ -56,7 +56,10 @@ linear 48.0428 Kr 83.80 U 1.00 GBPaper 48.0428 -linear 48.0428 +linear 48.0428 +Pchg+ 5.000 +Pchg- 5.000 +PDIP 10.000 end AtomTypes begin DirectionalAtomTypes @@ -71,6 +74,7 @@ end DirectionalAtomTypes HEAD 1125 1125 250 GBPaper 86.477 86.477 0 linear 86.477 86.477 0 +PDIP 10.0 10.0 0 end DirectionalAtomTypes begin GayBerneAtomTypes @@ -120,6 +124,9 @@ end LennardJonesAtomTypes Br 0.511111921764 3.54 Kr 0.32590340268 3.83 U 1.0 1.0 +Pchg+ 0.1 3.0 +Pchg- 0.1 3.0 +PDIP 0.15 5.0 end LennardJonesAtomTypes begin ChargeAtomTypes @@ -139,6 +146,8 @@ end ChargeAtomTypes Cl -1.0 Cl- -1.0 Na+ 1.0 +Pchg+ 0.5 +Pchg- -1.0 end ChargeAtomTypes begin MultipoleAtomTypes @@ -180,6 +189,7 @@ TAP dq 0.0 0.0 0.0 2.12 -1.682 1.7 SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 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 //HDP s 0.0 0.0 0.0 20.6 4.63 end MultipoleAtomTypes