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root/group/trunk/OOPSE/forceFields/TraPPE_Ex.frc
Revision: 529
Committed: Fri May 9 19:51:11 2003 UTC (22 years, 3 months ago) by mmeineke
File size: 3829 byte(s)
Log Message: 
fixed up the TraPPE_Ex force field. there were some duplicate entries

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
15
16 #BondTypes
17 !Atom1 Atom2 type distance
18
19 HEAD CH3 fixed 2.75
20 HEAD CH2 fixed 2.75
21 HEAD CH fixed 2.75
22 CH3 CH3 fixed 1.54
23 CH3 CH2 fixed 1.54
24 CH3 CH fixed 1.54
25 CH2 CH2 fixed 1.54
26 CH2 CH fixed 1.54
27 CH CH fixed 1.54
28
29
30 #BendTypes
31 !Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
32 !V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3
33
34
35 GHOST HEAD CH2 quadratic 58.84 0.0 0.0 90.0
36 HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0
37 HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0
38 HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0
39 HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0
40 HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0
41 HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0
42 HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0
43 HEAD CH CH quadratic 58.84 0.0 0.0 112.0
44 CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0
45 CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
46 CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0
47 CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0
48 CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0
49 CH3 CH CH quadratic 58.84 0.0 0.0 112.0
50 CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
51 CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0
52 CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0
53 CH2 CH CH quadratic 58.84 0.0 0.0 112.0
54 CH CH2 CH quadratic 58.84 0.0 0.0 114.0
55 CH CH CH quadratic 58.84 0.0 0.0 112.0
56
57 #TorsionTypes
58 !Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )
59 !V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4
60
61 HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586
62 HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
63 HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
64 HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
65 HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
66 HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661
67 HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
68 HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
69 HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
70 HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
71 HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
72 HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
73 HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
74 HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
75 HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
76 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
77 CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
78 CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
79 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
80 CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
81 CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
82 CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
83 CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
84 CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
85 CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
86 CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
87 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
88 CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
89 CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
90 CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
91 CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
92 CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
93 CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
94 CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
95 CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
96 CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661