--- trunk/OOPSE-4/forceFields/DUFF2.frc 2005/10/18 18:36:14 2382 +++ trunk/OOPSE-4/forceFields/DUFF2.frc 2005/10/18 21:13:21 2383 @@ -55,7 +55,7 @@ GB 48.0428 Br 79.904 Kr 83.80 U 1.00 -GB 48.0428 +GBPaper 48.0428 linear 48.0428 end AtomTypes @@ -69,14 +69,14 @@ GB 86.477 86.477 0 SSD_RF 1.7696 0.6145 1.1550 TAP 1.7696 0.6145 1.1550 HEAD 1125 1125 250 -GB 86.477 86.477 0 +GBPaper 86.477 86.477 0 linear 86.477 86.477 0 end DirectionalAtomTypes begin GayBerneAtomTypes -//Name Sigma 12b_ratio eps eps_ratio mu nu -GBPaper 3.35 3 .774729 .2 2.0 1.0 -linear 2.8104 3.555721 .774729 .150814 2.0 1.0 +//Name Sigma l2b_ratio eps eps_ratio mu nu +GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 +linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 end GayBerneAtomTypes begin LennardJonesAtomTypes