--- trunk/OOPSE-4/forceFields/SuttonChen.QSC.frc 2005/12/29 20:19:23 2529 +++ trunk/OOPSE-4/forceFields/SuttonChen.QSC.frc 2006/01/13 00:09:34 2561 @@ -3,11 +3,11 @@ begin Options // PHYSICAL REVIEW B 59 (5): 3468-3473 FEB 1 1999 begin Options - Name "SCQSC" - DistanceMixingRule "Arithmetic" - EnergyMixingRule "Geometric" + Name SCQSC + DistanceMixingRule Arithmetic + EnergyMixingRule Geometric // energy unit are eV. Convert to kcal/mol - EnergyUnitScaling 0.02306054 + EnergyUnitScaling 23.0605423 end Options @@ -26,12 +26,12 @@ Ni 0.00073767 84.745 5.0 10.0 3.5157 begin SCAtomTypes // Name epsilon(eV) c m n alpha(angstroms) -Ni 0.00073767 84.745 5.0 10.0 3.5157 -Cu 0.00057921 84.843 5.0 10.0 3.6030 -Rh 0.00024612 305.499 5.0 13.0 3.7984 -Pd 0.00032864 148.205 6.0 12.0 3.8813 -Ag 0.00039450 96.524 6.0 11.0 4.0691 -Ir 0.00037674 224.815 6.0 13.0 3.8344 -Pt 0.00097894 71.336 7.0 11.0 3.9163 -Au 0.00078052 53.581 8.0 11.0 4.0651 +Ni 0.0073767 84.745 5.0 10.0 3.5157 +Cu 0.0057921 84.843 5.0 10.0 3.6030 +Rh 0.0024612 305.499 5.0 13.0 3.7984 +Pd 0.0032864 148.205 6.0 12.0 3.8813 +Ag 0.0039450 96.524 6.0 11.0 4.0691 +Ir 0.0037674 224.815 6.0 13.0 3.8344 +Pt 0.0097894 71.336 7.0 11.0 3.9163 +Au 0.0078052 53.581 8.0 11.0 4.0651 end SCAtomTypes