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// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF) |
2 |
// |
3 |
// The sections are divided into AtomTypes |
4 |
// |
5 |
//any parameters (but not all) are derived from the TRAPPE force field |
6 |
// of Siepmann's group. |
7 |
begin AtomTypes |
8 |
//Name mass (amu) |
9 |
CH4 16.05 |
10 |
CH3 15.04 |
11 |
CH2 14.03 |
12 |
CH 13.02 |
13 |
SSD 18.0153 |
14 |
SSD1 18.0153 |
15 |
SSD_E 18.0153 |
16 |
SSD_RF 18.0153 |
17 |
HEAD 196 |
18 |
TB1 14.03 |
19 |
TE1 15.04 |
20 |
TB2 21.05 |
21 |
TE2 22.56 |
22 |
TB3 28.06 |
23 |
TE3 30.08 |
24 |
H 1.00794 |
25 |
He 4.002602 |
26 |
C 12.0107 |
27 |
N 14.00674 |
28 |
O 15.9994 |
29 |
F 18.9984032 |
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Ne 20.1797 |
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S 32.066 |
32 |
Cl 35.4527 |
33 |
Ar 39.948 |
34 |
Br 79.904 |
35 |
Kr 83.80 |
36 |
end AtomTypes |
37 |
|
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begin DirectionalAtomTypes |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
40 |
SSD 1.7696 0.6145 1.1550 |
41 |
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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HEAD 1125 1125 250 |
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end DirectionalAtomTypes |
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|
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begin LennardJonesAtomTypes |
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//Name epsilon sigma |
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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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SSD 0.152 3.035 |
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HEAD 0.185 .75 |
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TB1 0.0866 4.0 |
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TE1 0.185 4.0 |
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TB2 0.25 6.0 |
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TE2 0.5 6.0 |
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TB3 0.5 8.0 |
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TE3 0.75 8.0 |
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H 0.017090056482 2.81 |
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He 0.020269601874 2.28 |
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C 0.101745452544 3.35 |
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N 0.074123151951 3.31 |
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O 0.122412497592 2.95 |
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F 0.104924997936 2.83 |
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Ne 0.09339914589 2.72 |
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S 0.36366050421 3.52 |
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Cl 0.344781953445 3.35 |
70 |
Ar 0.238068461226 3.41 |
71 |
Br 0.511111921764 3.54 |
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Kr 0.32590340268 3.83 |
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end LennardJonesAtomTypes |
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|
75 |
begin ElectrostaticAtomTypes |
76 |
end ElectrostaticAtomTypes |
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|
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begin StickyAtomTypes |
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end StickyAtomTypes |
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|
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|
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begin BondTypes |
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|
84 |
//Atom1 Atom2 Fixed |
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//V_Fixed = 0 |
86 |
|
87 |
//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
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//V_Harmonic = Kb(b- bo)^2 |
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//Harmonic Examples |
90 |
HEAD CH3 Harmonic 2.75 260 |
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HEAD CH2 Harmonic 2.75 260 |
92 |
HEAD CH Harmonic 2.75 260 |
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HEAD TB1 Harmonic 2.76 260 |
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HEAD TB2 Harmonic 3.20 260 |
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HEAD TB3 Harmonic 3.63 260 |
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CH3 CH3 Harmonic 1.526 260 |
97 |
CH3 CH2 Harmonic 1.526 260 |
98 |
CH3 CH Harmonic 1.526 260 |
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CH2 CH2 Harmonic 1.526 260 |
100 |
CH2 CH Harmonic 1.526 260 |
101 |
CH CH Harmonic 1.526 260 |
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TB1 TB1 Harmonic 1.526 260 |
103 |
TB2 TB2 Harmonic 2.34 260 |
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TB3 TB3 Harmonic 3.12 260 |
105 |
TB1 TE1 Harmonic 1.526 260 |
106 |
TB2 TE2 Harmonic 2.34 260 |
107 |
TB3 TE3 Harmonic 3.12 260 |
108 |
|
109 |
//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
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//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
111 |
|
112 |
|
113 |
//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 |
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//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
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|
116 |
|
117 |
//Atom1 Atom2 Polynomial b0 i Ki [j Kj] |
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//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
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|
120 |
|
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end BondTypes |
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|
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begin BendTypes |
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|
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//Harmonic |
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//Atom1 Atom2 Atom3 Harmonic Ktheta Theta0 |
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//V_Harmonic = Ktheta(Theta - Theta0)^2 |
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//Ktheta: kcal/mole/rad**2 |
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//Theta0: degrees |
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//Harmonic examples |
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HEAD CH2 HEAD Harmonic 58.84 114.0 |
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HEAD CH2 CH3 Harmonic 58.84 114.0 |
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HEAD CH2 CH2 Harmonic 58.84 114.0 |
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HEAD TB1 TB1 Harmonic 58.84 114.0 |
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HEAD TB2 TB2 Harmonic 58.84 114.0 |
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HEAD TB3 TB3 Harmonic 58.84 114.0 |
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HEAD CH2 CH Harmonic 58.84 114.0 |
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HEAD CH CH3 Harmonic 58.84 112.0 |
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HEAD CH CH2 Harmonic 58.84 112.0 |
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HEAD CH CH Harmonic 58.84 112.0 |
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CH3 CH2 CH3 Harmonic 58.84 114.0 |
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CH3 CH2 CH2 Harmonic 58.84 114.0 |
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CH3 CH2 CH Harmonic 58.84 114.0 |
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CH3 CH CH3 Harmonic 58.84 112.0 |
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CH3 CH CH2 Harmonic 58.84 112.0 |
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CH3 CH CH Harmonic 58.84 112.0 |
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CH2 CH2 CH2 Harmonic 58.84 114.0 |
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CH2 CH2 CH Harmonic 58.84 114.0 |
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CH2 CH CH2 Harmonic 58.84 112.0 |
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CH2 CH CH Harmonic 58.84 112.0 |
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CH CH2 CH Harmonic 58.84 114.0 |
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CH CH CH Harmonic 58.84 112.0 |
153 |
TB1 TB1 TB1 Harmonic 58.84 114.0 |
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TB2 TB2 TB2 Harmonic 58.84 114.0 |
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TB3 TB3 TB3 Harmonic 58.84 114.0 |
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TE1 TB1 TB1 Harmonic 58.84 114.0 |
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TE2 TB2 TB2 Harmonic 58.84 114.0 |
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TE3 TB3 TB3 Harmonic 58.84 114.0 |
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|
160 |
//GhostBend |
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//Atom1 Atom2 GHOST GhostBend Ktheta Theta0 |
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//Atom2 must be directional atom |
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//Ghost examples |
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CH2 HEAD GHOST GhostBend 0.00176972 129.783 |
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CH2 HEAD GHOST GhostBend 58.84 90.0 |
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TB1 HEAD GHOST GhostBend 58.84 90.0 |
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TB2 HEAD GHOST GhostBend 58.84 90.0 |
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TB3 HEAD GHOST GhostBend 58.84 90.0 |
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|
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//UreyBradley |
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//Atom1 Atom2 Atom3 UreyBradley Ktheta Theta0 Kub S0 |
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//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
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//Ktheta: kcal/mole/rad**2 |
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//Theta0: degrees |
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//Kub: kcal/mole/A**2 |
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//S0: A |
177 |
|
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//Cubic |
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//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 |
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//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
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|
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//Quartic |
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//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 |
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//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
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|
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//Polynomial |
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//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] |
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//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
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|
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end BendTypes |
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|
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begin TorsionTypes |
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|
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//Cubic |
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//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) |
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//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
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//Cubic Examples |
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HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
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TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
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|
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//Charmm |
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//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
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//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
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//Kchi: kcal/mole |
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//n: multiplicity |
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//delta: degrees |
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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 |
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|
252 |
//Quartic |
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//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) |
254 |
//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
255 |
|
256 |
//Polynomial |
257 |
//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
258 |
//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
259 |
|
260 |
end TorsionTypes |
261 |
|
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|