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chuckv |
3156 |
// This is the forcefield file for the Metal-NonMetal(MnM) Interaction Forcefield |
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// |
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// The sections are divided into AtomTypes |
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// |
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begin Options |
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Name = "MnM" |
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MetallicEnergyUnitScaling 23.0605423 |
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end Options |
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begin AtomTypes |
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//Name mass (amu) |
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CH4 16.05 |
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CH3 15.04 |
| 16 |
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CH2 14.03 |
| 17 |
chuckv |
3405 |
CH 13.02 |
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thCH3 15.04 |
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thCH2 14.03 |
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thS 32.0655 |
| 21 |
chuckv |
3156 |
SSD 18.0153 |
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SSD1 18.0153 |
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SSD_E 18.0153 |
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SSD_RF 18.0153 |
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O_TIP3P 15.9994 |
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O_TIP4P 15.9994 |
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O_TIP4P-Ew 15.9994 |
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O_TIP5P 15.9994 |
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O_TIP5P-E 15.9994 |
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O_SPCE 15.9994 |
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O_SPC 15.9994 |
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H_TIP3P 1.0079 |
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H_TIP4P 1.0079 |
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H_TIP4P-Ew 1.0079 |
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H_TIP5P 1.0079 |
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H_SPCE 1.0079 |
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H_SPC 1.0079 |
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EP_TIP4P 0.0 |
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EP_TIP4P-Ew 0.0 |
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EP_TIP5P 0.0 |
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C 12.0107 |
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S 32.0655 |
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Ni 58.710 |
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Cu 63.550 |
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Rh 102.90550 |
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Pd 106.42 |
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Ag 107.8682 |
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Ir 192.217 |
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Pt 195.09 |
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Au 196.97 |
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end AtomTypes |
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begin DirectionalAtomTypes |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
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SSD 1.7696 0.6145 1.1550 |
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SSD1 1.7696 0.6145 1.1550 |
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SSD_E 1.7696 0.6145 1.1550 |
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SSD_RF 1.7696 0.6145 1.1550 |
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end DirectionalAtomTypes |
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begin LennardJonesAtomTypes |
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//Name epsilon sigma |
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SSD 0.152 3.051 |
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SSD1 0.152 3.016 |
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SSD_E 0.152 3.035 |
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SSD_RF 0.152 3.019 |
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O_TIP3P 0.1521 3.15061 |
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O_TIP4P 0.1550 3.15365 |
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O_TIP4P-Ew 0.16275 3.16435 |
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O_TIP5P 0.16 3.12 |
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O_TIP5P-E 0.178 3.097 |
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O_SPCE 0.15532 3.16549 |
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O_SPC 0.15532 3.16549 |
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CH4 0.279 3.73 |
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CH3 0.185 3.75 |
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CH2 0.0866 3.95 |
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CH 0.0189 4.68 |
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C 0.101745452544 3.35 |
| 80 |
chuckv |
3405 |
thCH3 0.2146 3.76 |
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thCH2 0.1127 3.96 |
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thS 0.2504 4.45 |
| 83 |
chuckv |
3156 |
end LennardJonesAtomTypes |
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chuckv |
3161 |
begin SCAtomTypes |
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// Name epsilon(eV) c m n alpha(angstroms) |
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Ni 0.0073767 84.745 5.0 10.0 3.5157 |
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Cu 0.0057921 84.843 5.0 10.0 3.6030 |
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Rh 0.0024612 305.499 5.0 13.0 3.7984 |
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Pd 0.0032864 148.205 6.0 12.0 3.8813 |
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Ag 0.0039450 96.524 6.0 11.0 4.0691 |
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Ir 0.0037674 224.815 6.0 13.0 3.8344 |
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Pt 0.0097894 71.336 7.0 11.0 3.9163 |
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Au 0.0078052 53.581 8.0 11.0 4.0651 |
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end SCAtomTypes |
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// Metal non-metal interactions. |
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// Format: Metal Atom Type, Non-Metal Atom Type, Interaction Type, Interaction Parameters |
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// Where interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse |
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begin MetalNonMetalInteractions |
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//MAW (Metal Angular Water section) |
| 104 |
chuckv |
3392 |
// r_e, D_e beta ca1 cb1 |
| 105 |
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Cu SSD_E MAW 2.5525 1.9850 1.1680 1.1250 0.750000 |
| 106 |
chuckv |
3356 |
//Au SSD_E MAW 2.8170 1.7850 1.2680 1.2500 0.2050 0.0 |
| 107 |
chuckv |
3392 |
//Au SSD_E MAW 2.7510 2.95 1.101 0.750000 0.750000 |
| 108 |
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//1. 1.5 2.6500001 -3.000162356E-2 1.30999744 |
| 109 |
chuckv |
3397 |
//Au SSD_E MAW 2.7 1.06 1.264 0.16 0.8 |
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Au SSD_E MAW 2.68 0.6 1.33 0.95 -0.25 |
| 111 |
chuckv |
3161 |
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| 112 |
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//LennardJones |
| 113 |
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// sigma epsilon |
| 114 |
chuckv |
3405 |
Au thCH3 LennardJones 0.2146 3.54 |
| 115 |
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Au thCH2 LennardJones 0.1749 3.54 |
| 116 |
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Au thS LennardJones 9.180 4.45 |
| 117 |
chuckv |
3161 |
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| 118 |
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//Shifted Morse |
| 119 |
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// r0 D0 beta0 |
| 120 |
chuckv |
3356 |
Au O_SPCE ShiftedMorse 3.70 0.0424 0.769 |
| 121 |
chuckv |
3161 |
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| 122 |
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//Repulsive Morse |
| 123 |
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// r0 D0 beta0 |
| 124 |
chuckv |
3356 |
Au H_SPCE RepulsiveMorse -1.00 0.00850 0.769 |
| 125 |
chuckv |
3161 |
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| 126 |
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end MetalNonMetalInteractions |
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| 129 |
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| 130 |
chuckv |
3156 |
begin ChargeAtomTypes |
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// Name charge |
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O_TIP3P -0.834 |
| 133 |
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O_SPCE -0.8476 |
| 134 |
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O_SPC -0.82 |
| 135 |
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H_TIP3P 0.417 |
| 136 |
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H_TIP4P 0.520 |
| 137 |
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H_TIP4P-Ew 0.52422 |
| 138 |
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H_TIP5P 0.241 |
| 139 |
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H_SPCE 0.4238 |
| 140 |
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H_SPC 0.42 |
| 141 |
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EP_TIP4P -1.040 |
| 142 |
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EP_TIP4P-Ew -1.04844 |
| 143 |
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EP_TIP5P -0.241 |
| 144 |
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end ChargeAtomTypes |
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| 146 |
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begin MultipoleAtomTypes |
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// OOPSE currently only supports charge-charge, charge-dipole, |
| 148 |
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// dipole-dipole, and charge-quadrupole interactions. |
| 149 |
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// Dipoles may be either traditional point-dipoles or split-dipoles. |
| 150 |
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// possible formats for a multipolar atom type are: |
| 151 |
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// |
| 152 |
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// Point-dipoles: |
| 153 |
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// name d phi theta psi dipole_moment |
| 154 |
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// |
| 155 |
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// Split-dipoles: |
| 156 |
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// name s phi theta psi dipole_moment splitdipole_distance |
| 157 |
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// |
| 158 |
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// Point-Quadrupoles: |
| 159 |
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// name q phi theta psi Qxx Qyy Qzz |
| 160 |
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// |
| 161 |
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// Atoms with both dipole and quadrupole moments: |
| 162 |
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// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 163 |
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// |
| 164 |
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// Atoms with both split dipoles and quadrupole moments: |
| 165 |
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// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
| 166 |
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// |
| 167 |
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// Euler angles are given in zxz convention in units of degrees. |
| 168 |
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// |
| 169 |
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// Charges are given in units of electrons. |
| 170 |
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// |
| 171 |
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// Dipoles are given in units of Debyes. |
| 172 |
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// |
| 173 |
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// Split dipole distances are given in units of Angstroms. |
| 174 |
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// |
| 175 |
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// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 176 |
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// esu centi-barn) |
| 177 |
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// |
| 178 |
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SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 179 |
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SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 180 |
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SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 181 |
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SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 182 |
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end MultipoleAtomTypes |
| 183 |
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| 184 |
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begin StickyAtomTypes |
| 185 |
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//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 186 |
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SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
| 187 |
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SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
| 188 |
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SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
| 189 |
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SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
| 190 |
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end StickyAtomTypes |
| 191 |
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| 192 |
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| 193 |
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begin BondTypes |
| 194 |
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| 195 |
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//Atom1 Atom2 Fixed |
| 196 |
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//V_Fixed = 0 |
| 197 |
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| 198 |
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//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
| 199 |
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//V_Harmonic = 0.5*Kb(b- bo)^2 |
| 200 |
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//Harmonic Examples |
| 201 |
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CH3 CH3 Harmonic 1.526 260 |
| 202 |
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CH3 CH2 Harmonic 1.526 260 |
| 203 |
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CH3 CH Harmonic 1.526 260 |
| 204 |
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CH2 CH2 Harmonic 1.526 260 |
| 205 |
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CH2 CH Harmonic 1.526 260 |
| 206 |
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CH CH Harmonic 1.526 260 |
| 207 |
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| 208 |
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//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
| 209 |
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//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
| 210 |
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| 211 |
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| 212 |
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//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 |
| 213 |
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//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
| 214 |
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| 215 |
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| 216 |
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//Atom1 Atom2 Polynomial b0 i Ki [j Kj] |
| 217 |
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//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
| 218 |
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| 219 |
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| 220 |
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end BondTypes |
| 221 |
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| 222 |
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begin BendTypes |
| 223 |
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| 224 |
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//Harmonic |
| 225 |
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//Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta |
| 226 |
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//V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2 |
| 227 |
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//Ktheta: kcal/mole/rad**2 |
| 228 |
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//Theta0: degrees |
| 229 |
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//Harmonic examples |
| 230 |
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// |
| 231 |
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CH3 CH2 CH3 Harmonic 114.0 117.68 |
| 232 |
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CH3 CH2 CH2 Harmonic 114.0 117.68 |
| 233 |
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CH3 CH2 CH Harmonic 114.0 117.68 |
| 234 |
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CH3 CH CH3 Harmonic 112.0 117.68 |
| 235 |
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CH3 CH CH2 Harmonic 112.0 117.68 |
| 236 |
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CH3 CH CH Harmonic 112.0 117.68 |
| 237 |
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CH2 CH2 CH2 Harmonic 114.0 117.68 |
| 238 |
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CH2 CH2 CH Harmonic 114.0 117.68 |
| 239 |
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CH2 CH CH2 Harmonic 112.0 117.68 |
| 240 |
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CH2 CH CH Harmonic 112.0 117.68 |
| 241 |
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CH CH2 CH Harmonic 114.0 117.68 |
| 242 |
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CH CH CH Harmonic 112.0 117.68 |
| 243 |
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| 244 |
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| 245 |
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| 246 |
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//UreyBradley |
| 247 |
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//Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub |
| 248 |
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//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
| 249 |
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//Ktheta: kcal/mole/rad**2 |
| 250 |
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//Theta0: degrees |
| 251 |
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//Kub: kcal/mole/A**2 |
| 252 |
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//S0: A |
| 253 |
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| 254 |
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//Cubic |
| 255 |
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//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 |
| 256 |
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//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
| 257 |
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| 258 |
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//Quartic |
| 259 |
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//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 |
| 260 |
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//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
| 261 |
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| 262 |
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//Polynomial |
| 263 |
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//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] |
| 264 |
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//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
| 265 |
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| 266 |
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end BendTypes |
| 267 |
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| 268 |
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begin TorsionTypes |
| 269 |
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| 270 |
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//Cubic |
| 271 |
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//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) |
| 272 |
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//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
| 273 |
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//Cubic Examples |
| 274 |
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CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 275 |
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CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 276 |
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CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 277 |
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CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 278 |
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CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 279 |
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CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 280 |
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CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 281 |
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CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 282 |
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CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 283 |
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CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 284 |
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CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 285 |
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CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 286 |
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CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 287 |
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CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 288 |
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CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 289 |
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CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 290 |
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CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 291 |
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CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 292 |
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CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
| 293 |
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CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 294 |
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CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
| 295 |
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| 296 |
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| 297 |
|
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//Charmm |
| 298 |
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//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
| 299 |
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//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
| 300 |
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//Kchi: kcal/mole |
| 301 |
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//n: multiplicity |
| 302 |
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//delta: degrees |
| 303 |
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//in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form |
| 304 |
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| 305 |
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//Quartic |
| 306 |
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//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) |
| 307 |
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//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
| 308 |
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| 309 |
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//Polynomial |
| 310 |
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//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
| 311 |
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//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
| 312 |
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| 313 |
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end TorsionTypes |
| 314 |
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| 315 |
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