--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/05/17 22:35:01 2229 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/10/26 23:30:23 2396 @@ -9,23 +9,29 @@ 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 H_TIP5P 1.0079 H_SPCE 1.0079 H_SPC 1.0079 EP_TIP4P 0.0 +EP_TIP4P-Ew 0.0 EP_TIP5P 0.0 HEAD 196 TB1 14.03 @@ -43,80 +49,105 @@ 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 U 1.00 -GB 48.0428 +GBPaper 48.0428 +linear 48.0428 +Pchg+ 5.000 +Pchg- 5.000 +PDIP 10.000 end AtomTypes 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 SSD_RF 1.7696 0.6145 1.1550 TAP 1.7696 0.6145 1.1550 HEAD 1125 1125 250 -GB 86.477 86.477 0 +GBPaper 86.477 86.477 0 +linear 86.477 86.477 0 +PDIP 10.0 10.0 0 end DirectionalAtomTypes begin GayBerneAtomTypes -//Name Sigma 12b_ratio eps eps_ratio mu nu -GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 +//Name Sigma l2b_ratio eps eps_ratio mu nu +GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 +linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 end GayBerneAtomTypes begin LennardJonesAtomTypes //Name epsilon sigma -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 3.035 -O_TIP3P 0.1521 3.15061 -O_TIP4P 0.1550 3.15365 -O_TIP5P 0.16 3.12 -O_SPCE 0.15532 3.16549 -O_SPC 0.15532 3.16549 -CH4 0.279 3.73 -CH3 0.185 3.75 -CH2 0.0866 3.95 -CH 0.0189 4.68 -HEAD 0.185 .75 -TB1 0.0866 4.0 -TE1 0.185 4.0 -TB2 0.25 6.0 -TE2 0.5 6.0 -TB3 0.5 8.0 -TE3 0.75 8.0 -H 0.017090056482 2.81 -He 0.020269601874 2.28 -C 0.101745452544 3.35 -N 0.074123151951 3.31 -O 0.122412497592 2.95 -F 0.104924997936 2.83 -Ne 0.09339914589 2.72 -S 0.36366050421 3.52 -Cl 0.344781953445 3.35 -Ar 0.238068461226 3.41 -Br 0.511111921764 3.54 -Kr 0.32590340268 3.83 -U 1.0 1.0 +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 +O_TIP5P 0.16 3.12 +O_SPCE 0.15532 3.16549 +O_SPC 0.15532 3.16549 +CH4 0.279 3.73 +CH3 0.185 3.75 +CH2 0.0866 3.95 +CH 0.0189 4.68 +HEAD 0.185 0.75 +TB1 0.0866 4.0 +TE1 0.185 4.0 +TB2 0.25 6.0 +TE2 0.5 6.0 +TB3 0.5 8.0 +TE3 0.75 8.0 +H 0.017090056482 2.81 +He 0.020269601874 2.28 +C 0.101745452544 3.35 +N 0.074123151951 3.31 +O 0.122412497592 2.95 +F 0.104924997936 2.83 +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 +U 1.0 1.0 +Pchg+ 0.1 3.0 +Pchg- 0.1 3.0 +PDIP 0.15 5.0 end LennardJonesAtomTypes begin ChargeAtomTypes -// Name charge -O_TIP3P -0.834 -O_SPCE -0.8476 -O_SPC -0.82 -H_TIP3P 0.417 -H_TIP4P 0.520 -H_TIP5P 0.241 -H_SPCE 0.4238 -H_SPC 0.42 -EP_TIP4P -1.040 -EP_TIP5P -0.241 -Cl -1.0 +// Name charge +O_TIP3P -0.834 +O_SPCE -0.8476 +O_SPC -0.82 +H_TIP3P 0.417 +H_TIP4P 0.520 +H_TIP4P-Ew 0.52422 +H_TIP5P 0.241 +H_SPCE 0.4238 +H_SPC 0.42 +EP_TIP4P -1.040 +EP_TIP4P-Ew -1.04844 +EP_TIP5P -0.241 +Cl -1.0 +Cl- -1.0 +Na+ 1.0 +Pchg+ 0.5 +Pchg- -1.0 end ChargeAtomTypes begin MultipoleAtomTypes @@ -151,11 +182,14 @@ 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 SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 -TAP dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 +TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 +PDIP d 0.0 0.0 0.0 9.6064 //HDP s 0.0 0.0 0.0 20.6 4.63 end MultipoleAtomTypes @@ -169,7 +203,7 @@ TAP 0.075 7.5 0.0 2.75 3.75 2.75 3.25 begin StickyPowerAtomTypes //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup -TAP 0.075 7.5 0.0 2.75 3.75 2.75 3.25 +TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 end StickyPowerAtomTypes begin BondTypes