--- trunk/OOPSE-4/forceFields/DUFF2.frc 2005/03/21 20:50:44 2128 +++ trunk/OOPSE-4/forceFields/DUFF2.frc 2005/05/17 02:09:25 2226 @@ -34,7 +34,7 @@ He 4.002602 TB3 28.06 TE3 30.08 H 1.00794 -He 4.002602 +He 4.002602 C 12.0107 N 14.00674 O 15.9994 @@ -44,7 +44,9 @@ Kr 83.80 Cl 35.4527 Ar 39.948 Br 79.904 -Kr 83.80 +Kr 83.80 +U 1.00 +GB 48.0428 end AtomTypes begin DirectionalAtomTypes @@ -54,14 +56,20 @@ end DirectionalAtomTypes SSD_E 1.7696 0.6145 1.1550 SSD_RF 1.7696 0.6145 1.1550 HEAD 1125 1125 250 +GB 86.477 86.477 0 end DirectionalAtomTypes - + +begin GayBerneAtomTypes +//Name Sigma 12b_ratio eps eps_ratio mu nu +GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 +end GayBerneAtomTypes + begin LennardJonesAtomTypes //Name epsilon sigma SSD 0.152 3.051 SSD1 0.152 3.016 SSD_E 0.152 3.035 -SSD_RF 0.151 3.019 +SSD_RF 0.152 3.019 O_TIP3P 0.1521 3.15061 O_TIP4P 0.1550 3.15365 O_TIP5P 0.16 3.12 @@ -89,7 +97,8 @@ 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 +U 1.0 1.0 end LennardJonesAtomTypes begin ChargeAtomTypes