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root/group/trunk/OOPSE/forceFields/TraPPE_Ex.frc
Revision: 529
Committed: Fri May 9 19:51:11 2003 UTC (21 years, 2 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

# User Rev Content
1 mmeineke 377 ! 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 mmeineke 528 CH 0 0 13.02 0.0189 4.68
12 mmeineke 377 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 mmeineke 528 HEAD CH3 fixed 2.75
20 mmeineke 377 HEAD CH2 fixed 2.75
21 mmeineke 528 HEAD CH fixed 2.75
22 mmeineke 377 CH3 CH3 fixed 1.54
23     CH3 CH2 fixed 1.54
24 mmeineke 528 CH3 CH fixed 1.54
25 mmeineke 377 CH2 CH2 fixed 1.54
26 mmeineke 528 CH2 CH fixed 1.54
27     CH CH fixed 1.54
28 mmeineke 377
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 mmeineke 528 GHOST HEAD CH2 quadratic 58.84 0.0 0.0 90.0
36 mmeineke 377 HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0
37 mmeineke 493 HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0
38 mmeineke 528 HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0
39 mmeineke 377 HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0
40 mmeineke 528 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 mmeineke 377 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 mmeineke 528 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 mmeineke 377 CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
51 mmeineke 528 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 mmeineke 377
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 mmeineke 528 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 mmeineke 377 HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
69 mmeineke 528 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 mmeineke 377 CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
77 mmeineke 528 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 mmeineke 377 CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
80 mmeineke 528 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 mmeineke 377 CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
88 mmeineke 528 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