1 |
mmeineke |
559 |
! This is the forcefield file for the TraPPE force field. |
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! the sections are divided into AtomTypes, BondTypes, BendTypes, |
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! and TorsionTypes. |
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#AtomTypes |
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!Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) |
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CH4 0 0 16.05 0.279 3.73 |
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CH3 0 0 15.04 0.185 3.75 |
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CH2 0 0 14.03 0.0866 3.95 |
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CH 0 0 13.02 0.0189 4.68 |
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SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 |
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HEAD 1 0 196 0.185 5.75 20.6 |
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TB1 0 0 57.375 0.0866 4.0 |
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TE1 0 0 65.0 0.185 4.0 |
16 |
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TB2 0 0 57.375 0.0866 6.0 |
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TE2 0 0 65.0 0.185 6.0 |
18 |
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TB3 0 0 57.375 0.0866 8.0 |
19 |
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TE3 0 0 65.0 0.185 8.0 |
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21 |
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#BondTypes |
22 |
mmeineke |
564 |
!Atom1 Atom2 type distance k0 (kcal/mol) |
23 |
mmeineke |
559 |
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24 |
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HEAD CH3 fixed 2.75 |
25 |
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HEAD CH2 fixed 2.75 |
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HEAD CH fixed 2.75 |
27 |
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HEAD TB1 fixed 2.76 |
28 |
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HEAD TB2 fixed 3.20 |
29 |
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HEAD TB3 fixed 3.63 |
30 |
mmeineke |
564 |
CH3 CH3 harmonic 1.526 260 |
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CH3 CH2 harmonic 1.526 260 |
32 |
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CH3 CH harmonic 1.526 260 |
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CH2 CH2 harmonic 1.526 260 |
34 |
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CH2 CH harmonic 1.526 260 |
35 |
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CH CH harmonic 1.526 260 |
36 |
mmeineke |
559 |
TB1 TB1 fixed 1.56 |
37 |
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TB2 TB2 fixed 2.34 |
38 |
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TB3 TB3 fixed 3.12 |
39 |
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TB1 TE1 fixed 1.56 |
40 |
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TB2 TE2 fixed 2.34 |
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TB3 TE3 fixed 3.12 |
42 |
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43 |
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44 |
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45 |
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#BendTypes |
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!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
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!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
48 |
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49 |
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50 |
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GHOST HEAD CH2 quadratic 0.00176972 0.0 0.0 129.783 |
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HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0 |
54 |
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HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0 |
56 |
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HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
58 |
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HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
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HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
60 |
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HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
61 |
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HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 |
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HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 |
64 |
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HEAD CH CH quadratic 58.84 0.0 0.0 112.0 |
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CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
66 |
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CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
67 |
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CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
68 |
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CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0 |
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CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
70 |
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CH3 CH CH quadratic 58.84 0.0 0.0 112.0 |
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CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
72 |
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CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
73 |
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CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
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CH2 CH CH quadratic 58.84 0.0 0.0 112.0 |
75 |
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CH CH2 CH quadratic 58.84 0.0 0.0 114.0 |
76 |
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CH CH CH quadratic 58.84 0.0 0.0 112.0 |
77 |
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TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
78 |
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TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
79 |
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TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
80 |
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TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
81 |
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TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
82 |
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TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
83 |
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84 |
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#TorsionTypes |
85 |
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!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
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!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 |
87 |
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88 |
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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 |
100 |
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HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
101 |
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HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
102 |
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HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
103 |
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HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
104 |
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HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
105 |
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HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
106 |
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CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
107 |
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CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
108 |
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CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
109 |
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CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
110 |
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CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
111 |
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CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
112 |
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CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
113 |
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CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
114 |
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CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
115 |
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CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
116 |
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CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
117 |
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CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
118 |
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CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
119 |
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CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
120 |
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CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
121 |
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CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
122 |
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CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
123 |
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CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
124 |
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CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
125 |
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CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
126 |
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CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
127 |
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TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
128 |
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TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
129 |
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TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
130 |
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TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
131 |
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TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
132 |
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TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |