1 |
chuckv |
3156 |
// This is the forcefield file for the Metal-NonMetal(MnM) Interaction Forcefield |
2 |
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// |
3 |
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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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12 |
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begin AtomTypes |
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//Name mass (amu) |
14 |
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CH4 16.05 |
15 |
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CH3 15.04 |
16 |
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CH2 14.03 |
17 |
chuckv |
3405 |
CH 13.02 |
18 |
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thCH3 15.04 |
19 |
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thCH2 14.03 |
20 |
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thS 32.0655 |
21 |
chuckv |
3156 |
SSD 18.0153 |
22 |
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SSD1 18.0153 |
23 |
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SSD_E 18.0153 |
24 |
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SSD_RF 18.0153 |
25 |
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O_TIP3P 15.9994 |
26 |
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O_TIP4P 15.9994 |
27 |
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O_TIP4P-Ew 15.9994 |
28 |
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O_TIP5P 15.9994 |
29 |
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O_TIP5P-E 15.9994 |
30 |
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O_SPCE 15.9994 |
31 |
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O_SPC 15.9994 |
32 |
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H_TIP3P 1.0079 |
33 |
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H_TIP4P 1.0079 |
34 |
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H_TIP4P-Ew 1.0079 |
35 |
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H_TIP5P 1.0079 |
36 |
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H_SPCE 1.0079 |
37 |
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H_SPC 1.0079 |
38 |
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EP_TIP4P 0.0 |
39 |
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EP_TIP4P-Ew 0.0 |
40 |
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EP_TIP5P 0.0 |
41 |
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C 12.0107 |
42 |
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S 32.0655 |
43 |
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Ni 58.710 |
44 |
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Cu 63.550 |
45 |
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Rh 102.90550 |
46 |
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Pd 106.42 |
47 |
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Ag 107.8682 |
48 |
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Ir 192.217 |
49 |
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Pt 195.09 |
50 |
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Au 196.97 |
51 |
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end AtomTypes |
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53 |
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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 |
56 |
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SSD1 1.7696 0.6145 1.1550 |
57 |
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SSD_E 1.7696 0.6145 1.1550 |
58 |
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SSD_RF 1.7696 0.6145 1.1550 |
59 |
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end DirectionalAtomTypes |
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62 |
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begin LennardJonesAtomTypes |
63 |
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//Name epsilon sigma |
64 |
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SSD 0.152 3.051 |
65 |
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SSD1 0.152 3.016 |
66 |
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SSD_E 0.152 3.035 |
67 |
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SSD_RF 0.152 3.019 |
68 |
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O_TIP3P 0.1521 3.15061 |
69 |
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O_TIP4P 0.1550 3.15365 |
70 |
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O_TIP4P-Ew 0.16275 3.16435 |
71 |
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O_TIP5P 0.16 3.12 |
72 |
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O_TIP5P-E 0.178 3.097 |
73 |
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O_SPCE 0.15532 3.16549 |
74 |
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O_SPC 0.15532 3.16549 |
75 |
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CH4 0.279 3.73 |
76 |
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CH3 0.185 3.75 |
77 |
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CH2 0.0866 3.95 |
78 |
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CH 0.0189 4.68 |
79 |
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C 0.101745452544 3.35 |
80 |
chuckv |
3405 |
thCH3 0.2146 3.76 |
81 |
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thCH2 0.1127 3.96 |
82 |
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thS 0.2504 4.45 |
83 |
chuckv |
3156 |
end LennardJonesAtomTypes |
84 |
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85 |
chuckv |
3161 |
begin SCAtomTypes |
86 |
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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 |
88 |
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Cu 0.0057921 84.843 5.0 10.0 3.6030 |
89 |
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Rh 0.0024612 305.499 5.0 13.0 3.7984 |
90 |
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Pd 0.0032864 148.205 6.0 12.0 3.8813 |
91 |
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Ag 0.0039450 96.524 6.0 11.0 4.0691 |
92 |
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Ir 0.0037674 224.815 6.0 13.0 3.8344 |
93 |
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Pt 0.0097894 71.336 7.0 11.0 3.9163 |
94 |
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Au 0.0078052 53.581 8.0 11.0 4.0651 |
95 |
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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 |
101 |
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begin MetalNonMetalInteractions |
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103 |
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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 |
110 |
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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 |
|
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 |
|
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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127 |
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end MetalNonMetalInteractions |
128 |
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129 |
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130 |
chuckv |
3156 |
begin ChargeAtomTypes |
131 |
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// Name charge |
132 |
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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 |
145 |
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146 |
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begin MultipoleAtomTypes |
147 |
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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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