--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/09/28 16:32:21 2333 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/10/12 21:00:11 2359 @@ -10,18 +10,20 @@ DIP 9.00765 CH3 15.04 CH2 14.03 CH 13.02 -DIP 9.00765 +DIP 9.00764 SSD 18.0153 SSD1 18.0153 SSD_E 18.0153 SSD_RF 18.0153 TAP 18.0153 +O_DIP3P 15.9994 O_TIP3P 15.9994 O_TIP4P 15.9994 O_TIP4P-Ew 15.9994 O_TIP5P 15.9994 O_SPCE 15.9994 O_SPC 15.9994 +H_DIP3P 1.0079 H_TIP3P 1.0079 H_TIP4P 1.0079 H_TIP4P-Ew 1.0079 @@ -58,7 +60,8 @@ DIP 0.5 0.5 0 begin DirectionalAtomTypes //Name I_xx I_yy I_zz (All moments in (amu*Ang^2) -DIP 0.5 0.5 0 +H_DIP3P 0 0 0 +DIP 0.8202 0.8202 0 SSD 1.7696 0.6145 1.1550 SSD1 1.7696 0.6145 1.1550 SSD_E 1.7696 0.6145 1.1550 @@ -81,6 +84,7 @@ O_TIP3P 0.1521 3.15061 SSD_E 0.152 3.035 SSD_RF 0.152 3.019 TAP 0.152 2.9 +O_DIP3P 0.1521 3.15061 O_TIP3P 0.1521 3.15061 O_TIP4P 0.1550 3.15365 O_TIP4P-Ew 0.16275 3.16435 @@ -166,6 +170,7 @@ DIP d 0.0 0.0 0.0 1.91 // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an // esu centi-barn) // +H_DIP3P d 0.0 0.0 0.0 1.91 DIP d 0.0 0.0 0.0 1.91 SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08