--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/05/12 19:43:48 2224 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2006/06/06 17:43:28 2802 @@ -2,33 +2,44 @@ // // The sections are divided into AtomTypes // -//any parameters (but not all) are derived from the TRAPPE force field +// many parameters (but not all) are derived from the TRAPPE force field // of Siepmann's group. + +begin Options + Name = "DUFF" + GayBerneMu = 2.0 + GayBerneNu = 1.0 +end Options + begin AtomTypes //Name mass (amu) 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_TIP4P-Ew 15.9994 O_TIP5P 15.9994 +O_TIP5P-E 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_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_TIP4P-Ew 0.0 EP_TIP5P 0.0 HEAD 196 TB1 14.03 @@ -38,7 +49,7 @@ He 4.002602 TB3 28.06 TE3 30.08 H 1.00794 -He 4.002602 +He 4.002602 C 12.0107 N 14.00674 O 15.9994 @@ -46,42 +57,77 @@ Ar 39.948 Ne 20.1797 S 32.066 Cl 35.4527 +Cl- 35.4527 +Na+ 22.98977 Ar 39.948 +GBAr 39.948 Br 79.904 -Kr 83.80 -Cl- 35.4527 -Na+ 22.9898 +Kr 83.80 +GBKr 83.80 +U 1.00 +GBPaper 48.0428 +GBlinear 48.0428 +GBC6H6 78.11184 +GBCH3OH 32.04186 +GBH2O 18.0153 +Pchg+ 5.000 +Pchg- 5.000 +PDIP 10.000 +DPD 72.06112 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 +TAP 1.7696 0.6145 1.1550 HEAD 1125 1125 250 +GBPaper 86.477 86.477 0 +GBlinear 86.477 86.477 0 +GBC6H6 88.781 88.781 177.561 +GBCH3OH 4.056 20.258 20.999 +GBH2O 1.777 0.581 1.196 +GBAr 1.777 0.581 1.196 +GBKr 1.777 0.581 1.196 +PDIP 10.0 10.0 0 end DirectionalAtomTypes - + +begin GayBerneAtomTypes +//Name d l eps eps_ratio dw +GBPaper 3.35 10.05 0.774729 0.2 1.0 +GBlinear 2.8104 9.993 0.774729 0.150814 1.0 +GBC6H6 4.65 2.03 0.540 3.67 0.6 +GBCH3OH 2.55 3.18 0.542 1.03 1.0 +GBAr 3.41 3.41 0.2381 1.0 1.0 +GBKr 3.83 3.83 0.3259 1.0 1.0 +end GayBerneAtomTypes + 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 3.035 +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_TIP4P-Ew 0.16275 3.16435 O_TIP5P 0.16 3.12 -O_SPCE 0.15532 3.16549 +O_TIP5P-E 0.178 3.097 +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 +CH 0.0189 4.68 HEAD 0.185 0.75 -TB1 0.0866 4.0 +TB1 0.0866 4.0 TE1 0.185 4.0 TB2 0.25 6.0 TE2 0.5 6.0 @@ -96,29 +142,38 @@ 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 -Cl- 0.100 4.445 -Na+ 0.118 2.579 +U 1.0 1.0 +Pchg+ 0.1 3.0 +Pchg- 0.1 3.0 +PDIP 0.15 5.0 +DPD 1.194 4.70 +GBH2O 0.2 2.35 end LennardJonesAtomTypes begin ChargeAtomTypes -// Name charge +// 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 +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_TIP4P-Ew -1.04844 EP_TIP5P -0.241 -Cl- -1.0 -Na+ 1.0 +Cl -1.0 +Cl- -1.0 +Na+ 1.0 +Pchg+ 0.5 +Pchg- -1.0 end ChargeAtomTypes begin MultipoleAtomTypes @@ -153,11 +208,16 @@ 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 +GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 +GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.168 //HDP s 0.0 0.0 0.0 20.6 4.63 end MultipoleAtomTypes @@ -171,7 +231,7 @@ TAP 0.07715 9.5 4.90 2.75 3.80 2.75 3.05 begin StickyPowerAtomTypes //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup -TAP 0.07715 9.5 4.90 2.75 3.80 2.75 3.05 +TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 end StickyPowerAtomTypes begin BondTypes