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root/group/trunk/OOPSE/forceFields/TraPPE_Ex.frc
Revision: 528
Committed: Fri May 9 16:56:27 2003 UTC (21 years, 2 months ago) by mmeineke
File size: 4045 byte(s)
Log Message: 
added the utils subdirectory to the configure script

added the CH branching group to the TraPPE_Ex fource field

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 CH2 HEAD cubic 3.3254 -0.4215 -1.686 1.1661
64 HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661
65 HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
66 HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
67 HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661
68 HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
69 HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
70 HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
71 HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
72 HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
73 HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
74 HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
75 HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
76 HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
77 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
78 CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
79 CH3 CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661
80 CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661
81 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
82 CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
83 CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
84 CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
85 CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
86 CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
87 CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
88 CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
89 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
90 CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
91 CH2 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661
92 CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661
93 CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
94 CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
95 CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
96 CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661
97 CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586
98 CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661
99 CH CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661
100 CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661