--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/03/21 22:34:40 2130 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/04/11 20:18:53 2161 @@ -44,7 +44,9 @@ Kr 83.80 Cl 35.4527 Ar 39.948 Br 79.904 -Kr 83.80 +Kr 83.80 +Cl- 35.4527 +Na+ 22.9898 end AtomTypes begin DirectionalAtomTypes @@ -89,7 +91,9 @@ Kr 0.32590340268 3.83 Cl 0.344781953445 3.35 Ar 0.238068461226 3.41 Br 0.511111921764 3.54 -Kr 0.32590340268 3.83 +Kr 0.32590340268 3.83 +Cl- 0.100 4.445 +Na+ 0.118 2.579 end LennardJonesAtomTypes begin ChargeAtomTypes @@ -104,7 +108,8 @@ Cl -1.0 H_SPC 0.42 EP_TIP4P -1.040 EP_TIP5P -0.241 -Cl -1.0 +Cl- -1.0 +Na+ 1.0 end ChargeAtomTypes begin MultipoleAtomTypes