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root/group/trunk/OOPSE/forceFields/DUFF.frc
Revision: 595
Committed: Mon Jul 14 14:55:34 2003 UTC (20 years, 11 months ago) by mmeineke
File size: 5329 byte(s)
Log Message: 
Switched the bond in the force field back to constrained, to preserve energy

File Contents

# Content
1 ! This is the forcefield file for the TraPPE force field.
2 ! the sections are divided into AtomTypes, BondTypes, BendTypes,
3 ! and TorsionTypes.
4
5 #AtomTypes
6 !Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol)
7
8 CH4 0 0 16.05 0.279 3.73
9 CH3 0 0 15.04 0.185 3.75
10 CH2 0 0 14.03 0.0866 3.95
11 CH 0 0 13.02 0.0189 4.68
12 SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284
13 HEAD 1 0 196 0.185 5.75 20.6
14 TB1 0 0 57.375 0.0866 4.0
15 TE1 0 0 65.0 0.185 4.0
16 TB2 0 0 57.375 0.0866 6.0
17 TE2 0 0 65.0 0.185 6.0
18 TB3 0 0 57.375 0.0866 8.0
19 TE3 0 0 65.0 0.185 8.0
20
21 #BondTypes
22 !Atom1 Atom2 type distance k0 (kcal/mol)
23
24 HEAD CH3 fixed 2.75 260
25 HEAD CH2 fixed 2.75 260
26 HEAD CH fixed 2.75 260
27 HEAD TB1 fixed 2.76 260
28 HEAD TB2 fixed 3.20 260
29 HEAD TB3 fixed 3.63 260
30 CH3 CH3 fixed 1.526 260
31 CH3 CH2 fixed 1.526 260
32 CH3 CH fixed 1.526 260
33 CH2 CH2 fixed 1.526 260
34 CH2 CH fixed 1.526 260
35 CH CH fixed 1.526 260
36 TB1 TB1 fixed 1.526 260
37 TB2 TB2 fixed 2.34 260
38 TB3 TB3 fixed 3.12 260
39 TB1 TE1 fixed 1.526 260
40 TB2 TE2 fixed 2.34 260
41 TB3 TE3 fixed 3.12 260
42
43
44
45 #BendTypes
46 !Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
47 !V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3
48
49
50 GHOST HEAD CH2 quadratic 0.00176972 0.0 0.0 129.783
51 HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0
52 HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0
53 HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0
54 HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0
55 HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0
56 HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0
57 HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0
58 HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0
59 HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0
60 HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0
61 HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0
62 HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0
63 HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0
64 HEAD CH CH quadratic 58.84 0.0 0.0 112.0
65 CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0
66 CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
67 CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0
68 CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0
69 CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0
70 CH3 CH CH quadratic 58.84 0.0 0.0 112.0
71 CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
72 CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0
73 CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0
74 CH2 CH CH quadratic 58.84 0.0 0.0 112.0
75 CH CH2 CH quadratic 58.84 0.0 0.0 114.0
76 CH CH CH quadratic 58.84 0.0 0.0 112.0
77 TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0
78 TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0
79 TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0
80 TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0
81 TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0
82 TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0
83
84 #TorsionTypes
85 !Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )
86 !V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4
87
88 HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586
89 HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
90 HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
91 HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
92 HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
93 HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661
94 HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
95 HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
96 HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
97 HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
98 HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
99 HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
100 HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
101 HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
102 HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
103 HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
104 HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
105 HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586
106 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
107 CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
108 CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
109 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
110 CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
111 CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
112 CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
113 CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
114 CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
115 CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
116 CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
117 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
118 CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
119 CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
120 CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
121 CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
122 CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
123 CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
124 CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
125 CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
126 CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
127 TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
128 TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
129 TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586
130 TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
131 TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
132 TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586