ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/forceFields/DUFF.frc
Revision: 559
Committed: Thu Jun 19 22:02:44 2003 UTC (21 years ago) by mmeineke
File size: 5217 byte(s)
Log Message: 
slowly converting to new integrator and forcefield names.

File Contents

# User Rev Content
1 mmeineke 559 ! 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
23    
24     HEAD CH3 fixed 2.75
25     HEAD CH2 fixed 2.75
26     HEAD CH fixed 2.75
27     HEAD TB1 fixed 2.76
28     HEAD TB2 fixed 3.20
29     HEAD TB3 fixed 3.63
30     CH3 CH3 fixed 1.54
31     CH3 CH2 fixed 1.54
32     CH3 CH fixed 1.54
33     CH2 CH2 fixed 1.54
34     CH2 CH fixed 1.54
35     CH CH fixed 1.54
36     TB1 TB1 fixed 1.56
37     TB2 TB2 fixed 2.34
38     TB3 TB3 fixed 3.12
39     TB1 TE1 fixed 1.56
40     TB2 TE2 fixed 2.34
41     TB3 TE3 fixed 3.12
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