--- trunk/OOPSE-3.0/forceFields/DUFF2.frc 2005/03/10 16:14:07 2102 +++ trunk/OOPSE-3.0/forceFields/DUFF2.frc 2006/07/19 12:33:20 2953 @@ -2,29 +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 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 +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_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_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 @@ -34,7 +51,7 @@ 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 @@ -42,106 +59,195 @@ 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 +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 +TRED 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 -SSD 0.152 3.051 -SSD1 0.152 3.016 -SSD_E 0.152 3.035 -SSD_RF 0.152 3.019 -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 +//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 +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_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 +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 0.5111119214 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 -// 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 +EP_TRED 1.041 +TRED -1.041 end ChargeAtomTypes begin MultipoleAtomTypes -//only support up tp quadrupole. -//possible format: +// OOPSE currently only supports charge-charge, charge-dipole, +// dipole-dipole, and charge-quadrupole interactions. +// Dipoles may be either traditional point-dipoles or split-dipoles. +// possible formats for a multipolar atom type are: +// +// Point-dipoles: // name d phi theta psi dipole_moment +// +// Split-dipoles: // name s phi theta psi dipole_moment splitdipole_distance +// +// Point-Quadrupoles: // name q phi theta psi Qxx Qyy Qzz +// +// Atoms with both dipole and quadrupole moments: // name dq phi theta psi dipole_moment Qxx Qyy Qzz +// +// Atoms with both split dipoles and quadrupole moments: // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz -// euler angles are given in units of degree -// dipoles are given in units of Debye -// split dipole distances are given in units of Angstrom -// quadrupoles are given in units of // -SSD_E d 0.0 0.0 0.0 2.42 -SSD_RF d 0.0 0.0 0.0 2.48 -SSD d 0.0 0.0 0.0 2.35 -SSD1 d 0.0 0.0 0.0 2.35 +// Euler angles are given in zxz convention in units of degrees. +// +// Charges are given in units of electrons. +// +// Dipoles are given in units of Debyes. +// +// Split dipole distances are given in units of Angstroms. +// +// 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 +//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 +end StickyPowerAtomTypes 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 @@ -150,18 +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