--- trunk/OOPSE-4/forceFields/DUFF2.frc 2005/10/14 15:44:37 2367 +++ trunk/OOPSE-4/forceFields/DUFF2.frc 2008/07/01 13:29:02 3425 @@ -2,36 +2,46 @@ // // 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 AtomTypes + +begin Options + Name = "DUFF" + GayBerneMu = 2.0 + GayBerneNu = 1.0 +end Options + +begin BaseAtomTypes //Name mass (amu) CH4 16.05 CH3 15.04 CH2 14.03 CH 13.02 -DIP 9.00764 +DIP 9.00764 SSD 18.0153 -SSD1 18.0153 -SSD_E 18.0153 -SSD_RF 18.0153 +SSD1 18.0153 +SSD_E 18.0153 +SSD_RF 18.0153 TAP 18.0153 +TRED 18.0153 +EP_TRED 0.0 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 @@ -52,46 +62,68 @@ Br 79.904 Cl- 35.4527 Na+ 22.98977 Ar 39.948 +GBAr 39.948 Br 79.904 Kr 83.80 -U 1.00 -GB 48.0428 -linear 48.0428 -end AtomTypes +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 BaseAtomTypes 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 +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 +TRED 1.7696 0.6145 1.1550 HEAD 1125 1125 250 -GB 86.477 86.477 0 -linear 86.477 86.477 0 +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 Sigma 12b_ratio eps eps_ratio mu nu -GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 -linear 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 +//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 +//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 +TAP 0.152 2.9 +TRED 0.2045 2.980 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_TIP5P-E 0.178 3.097 O_SPCE 0.15532 3.16549 O_SPC 0.15532 3.16549 CH4 0.279 3.73 @@ -102,9 +134,9 @@ TE2 0.5 6.0 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 +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 @@ -117,9 +149,14 @@ Br 0.511111921764 3.54 Cl- 0.100 4.445 Na+ 0.118 2.579 Ar 0.238068461226 3.41 -Br 0.511111921764 3.54 +Br 0.5111119214 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 +DPD 1.194 4.70 +GBH2O 0.2 2.35 end LennardJonesAtomTypes begin ChargeAtomTypes @@ -129,7 +166,7 @@ H_TIP4P-Ew 0.52422 O_SPC -0.82 H_TIP3P 0.417 H_TIP4P 0.520 -H_TIP4P-Ew 0.52422 +H_TIP4P-Ew 0.52422 H_TIP5P 0.241 H_SPCE 0.4238 H_SPC 0.42 @@ -139,6 +176,10 @@ end ChargeAtomTypes Cl -1.0 Cl- -1.0 Na+ 1.0 +Pchg+ 0.5 +Pchg- -1.0 +EP_TRED 1.041 +TRED -1.041 end ChargeAtomTypes begin MultipoleAtomTypes @@ -173,27 +214,32 @@ H_DIP3P 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 -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 2.12 -1.682 1.762 -0.08 +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 2.12 -1.682 1.762 -0.08 +//TRED q 0.0 0.0 0.0 -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 begin StickyAtomTypes -//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup +//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 +TRED 0.07715 4.22 4.22 2.40 4.00 2.40 4.0 end StickyAtomTypes begin StickyPowerAtomTypes -//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup -TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 +//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup +TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 end StickyPowerAtomTypes begin BondTypes @@ -201,7 +247,7 @@ begin BondTypes //Atom1 Atom2 Fixed //V_Fixed = 0 -//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) +//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) //V_Harmonic = 0.5*Kb(b- bo)^2 //Harmonic Examples HEAD CH3 Harmonic 2.75 260 @@ -210,18 +256,18 @@ CH3 CH3 Harmonic 1.526 260 HEAD TB1 Harmonic 2.76 260 HEAD TB2 Harmonic 3.20 260 HEAD TB3 Harmonic 3.63 260 -CH3 CH3 Harmonic 1.526 260 -CH3 CH2 Harmonic 1.526 260 -CH3 CH Harmonic 1.526 260 -CH2 CH2 Harmonic 1.526 260 -CH2 CH Harmonic 1.526 260 -CH CH Harmonic 1.526 260 -TB1 TB1 Harmonic 1.526 260 -TB2 TB2 Harmonic 2.34 260 -TB3 TB3 Harmonic 3.12 260 -TB1 TE1 Harmonic 1.526 260 -TB2 TE2 Harmonic 2.34 260 -TB3 TE3 Harmonic 3.12 260 +CH3 CH3 Harmonic 1.526 260 +CH3 CH2 Harmonic 1.526 260 +CH3 CH Harmonic 1.526 260 +CH2 CH2 Harmonic 1.526 260 +CH2 CH Harmonic 1.526 260 +CH CH Harmonic 1.526 260 +TB1 TB1 Harmonic 1.526 260 +TB2 TB2 Harmonic 2.34 260 +TB3 TB3 Harmonic 3.12 260 +TB1 TE1 Harmonic 1.526 260 +TB2 TE2 Harmonic 2.34 260 +TB3 TE3 Harmonic 3.12 260 //Atom1 Atom2 Cubic b0 K3 K2 K1 K0 //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0