--- trunk/OOPSE/forceFields/TraPPE_Ex.frc 2003/05/09 16:55:50 527 +++ trunk/OOPSE/forceFields/TraPPE_Ex.frc 2003/05/09 16:56:27 528 @@ -8,6 +8,7 @@ SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 CH4 0 0 16.05 0.279 3.73 CH3 0 0 15.04 0.185 3.75 CH2 0 0 14.03 0.0866 3.95 +CH 0 0 13.02 0.0189 4.68 SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 HEAD 1 0 196 0.185 5.75 20.6 @@ -15,11 +16,15 @@ HEAD CH2 fixed 2.75 #BondTypes !Atom1 Atom2 type distance -HEAD CH2 fixed 2.75 HEAD CH3 fixed 2.75 +HEAD CH2 fixed 2.75 +HEAD CH fixed 2.75 CH3 CH3 fixed 1.54 CH3 CH2 fixed 1.54 +CH3 CH fixed 1.54 CH2 CH2 fixed 1.54 +CH2 CH fixed 1.54 +CH CH fixed 1.54 #BendTypes @@ -27,22 +32,69 @@ HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 !V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 +GHOST HEAD CH2 quadratic 58.84 0.0 0.0 90.0 HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 -HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 +HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 +HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 +HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 +HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 +HEAD CH CH quadratic 58.84 0.0 0.0 112.0 CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 +CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0 +CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0 +CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0 +CH3 CH CH quadratic 58.84 0.0 0.0 112.0 CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 +CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0 +CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0 +CH2 CH CH quadratic 58.84 0.0 0.0 112.0 +CH CH2 CH quadratic 58.84 0.0 0.0 114.0 +CH CH CH quadratic 58.84 0.0 0.0 112.0 - #TorsionTypes !Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) !V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586 -HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 HEAD cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 +CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 +CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 +CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 +CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661