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root/group/trunk/OOPSE/forceFields/backup.DUFF.frc
Revision: 875
Committed: Tue Nov 25 15:44:32 2003 UTC (21 years, 11 months ago) by mmeineke
File size: 5618 byte(s)
Log Message: 
backed up the old DUFF.frc to backup.DUFF.frc alte4red masses and epsilons of TB2 and TB3 in DUFF.frc

File Contents

# Content
1 ! This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF).
2 !
3 ! The sections are divided into AtomTypes, BondTypes, BendTypes,
4 ! and TorsionTypes.
5 !
6 ! Many parameters (but not all) are derived from the TRAPPE force field
7 ! of Siepmann's group.
8
9 #AtomTypes
10 !Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) v0p (kcal/mol) rl (Angstroms) ru (Angstroms) rlp (Angstroms) rup (Angstroms)
11
12 CH4 0 0 16.05 0.279 3.73
13 CH3 0 0 15.04 0.185 3.75
14 CH2 0 0 14.03 0.0866 3.95
15 CH 0 0 13.02 0.0189 4.68
16 SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0
17 HEAD 1 0 196 0.185 5.75 20.6
18 TB1 0 0 57.375 0.0866 4.0
19 TE1 0 0 65.0 0.185 4.0
20 TB2 0 0 57.375 0.0866 6.0
21 TE2 0 0 65.0 0.185 6.0
22 TB3 0 0 57.375 0.0866 8.0
23 TE3 0 0 65.0 0.185 8.0
24
25 #BondTypes
26 !Atom1 Atom2 type distance k0 (kcal/mol)
27
28 HEAD CH3 fixed 2.75 260
29 HEAD CH2 fixed 2.75 260
30 HEAD CH fixed 2.75 260
31 HEAD TB1 fixed 2.76 260
32 HEAD TB2 fixed 3.20 260
33 HEAD TB3 fixed 3.63 260
34 CH3 CH3 fixed 1.526 260
35 CH3 CH2 fixed 1.526 260
36 CH3 CH fixed 1.526 260
37 CH2 CH2 fixed 1.526 260
38 CH2 CH fixed 1.526 260
39 CH CH fixed 1.526 260
40 TB1 TB1 fixed 1.526 260
41 TB2 TB2 fixed 2.34 260
42 TB3 TB3 fixed 3.12 260
43 TB1 TE1 fixed 1.526 260
44 TB2 TE2 fixed 2.34 260
45 TB3 TE3 fixed 3.12 260
46
47
48
49 #BendTypes
50 !Atom1 Atom2 Atom3 type k1 k2 k3 theta_0
51 !
52 ! Units require ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
53 ! consistent with the functional form:
54 !
55 ! V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3
56
57
58 GHOST HEAD CH2 quadratic 0.00176972 0.0 0.0 129.783
59 HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0
60 HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0
61 HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0
62 HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0
63 HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0
64 HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0
65 HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0
66 HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0
67 HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0
68 HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0
69 HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0
70 HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0
71 HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0
72 HEAD CH CH quadratic 58.84 0.0 0.0 112.0
73 CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0
74 CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
75 CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0
76 CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0
77 CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0
78 CH3 CH CH quadratic 58.84 0.0 0.0 112.0
79 CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
80 CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0
81 CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0
82 CH2 CH CH quadratic 58.84 0.0 0.0 112.0
83 CH CH2 CH quadratic 58.84 0.0 0.0 114.0
84 CH CH CH quadratic 58.84 0.0 0.0 112.0
85 TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0
86 TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0
87 TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0
88 TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0
89 TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0
90 TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0
91
92 #TorsionTypes
93 !Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )
94 !V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4
95
96 HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586
97 HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
98 HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
99 HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
100 HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
101 HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661
102 HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
103 HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
104 HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
105 HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
106 HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
107 HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
108 HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
109 HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
110 HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
111 HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
112 HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
113 HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586
114 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
115 CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
116 CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
117 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
118 CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
119 CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
120 CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
121 CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
122 CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
123 CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
124 CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
125 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
126 CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
127 CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
128 CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
129 CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
130 CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
131 CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
132 CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
133 CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
134 CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
135 TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
136 TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
137 TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586
138 TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586
139 TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586
140 TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586