--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/05/29 21:14:38 2247 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/10/12 21:00:11 2359 @@ -9,18 +9,21 @@ CH 13.02 CH4 16.05 CH3 15.04 CH2 14.03 -CH 13.02 +CH 13.02 +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 @@ -46,6 +49,8 @@ Ar 39.948 Ne 20.1797 S 32.066 Cl 35.4527 +Cl- 35.4527 +Na+ 22.98977 Ar 39.948 Br 79.904 Kr 83.80 @@ -55,6 +60,8 @@ SSD 1.7696 0.6145 1.1550 begin DirectionalAtomTypes //Name I_xx I_yy I_zz (All moments in (amu*Ang^2) +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 @@ -71,11 +78,13 @@ SSD 0.152 3.051 begin LennardJonesAtomTypes //Name epsilon sigma +DIP 0.038025 3.12 SSD 0.152 3.051 SSD1 0.152 3.016 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 @@ -102,6 +111,8 @@ Ar 0.238068461226 3.41 Ne 0.09339914589 2.72 S 0.36366050421 3.52 Cl 0.344781953445 3.35 +Cl- 0.100 4.445 +Na+ 0.118 2.579 Ar 0.238068461226 3.41 Br 0.511111921764 3.54 Kr 0.32590340268 3.83 @@ -123,6 +134,8 @@ end ChargeAtomTypes EP_TIP4P-Ew -1.04844 EP_TIP5P -0.241 Cl -1.0 +Cl- -1.0 +Na+ 1.0 end ChargeAtomTypes begin MultipoleAtomTypes @@ -157,6 +170,8 @@ SSD_E dq 0.0 0.0 0.0 2.42 -1.682 // 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 SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08