--- trunk/OOPSE-4/forceFields/newDUFF.frc 2004/12/03 00:06:11 1839 +++ trunk/OOPSE-4/forceFields/newDUFF.frc 2004/12/05 17:12:18 1853 @@ -11,6 +11,9 @@ HEAD 196 CH2 14.03 CH 13.02 SSD 18.0153 +SSD1 18.0153 +SSD_E 18.0153 +SSD_RF 18.0153 HEAD 196 TB1 14.03 TE1 15.04 @@ -76,12 +79,6 @@ begin DirectionalAtomType end StickyAtomTypes -begin DirectionalAtomType -//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup -SSD 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 -HEAD 1 0 1125 1125 250 20.6 -end DirectionalAtomType - begin BondTypes //Atom1 Atom2 Fixed @@ -121,7 +118,7 @@ end s //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... -end s +end BondTypes begin BendTypes @@ -261,3 +258,5 @@ end TorsionTypes //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j end TorsionTypes + +