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root/group/trunk/OOPSE/forceFields/DUFF.frc
Revision: 875
Committed: Tue Nov 25 15:44:32 2003 UTC (20 years, 7 months ago) by mmeineke
File size: 5610 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

# User Rev Content
1 gezelter 687 ! This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF).
2 gezelter 688 !
3     ! The sections are divided into AtomTypes, BondTypes, BendTypes,
4 mmeineke 559 ! and TorsionTypes.
5 gezelter 688 !
6     ! Many parameters (but not all) are derived from the TRAPPE force field
7     ! of Siepmann's group.
8 mmeineke 559
9     #AtomTypes
10 gezelter 635 !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 mmeineke 559
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 gezelter 635 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 mmeineke 559 HEAD 1 0 196 0.185 5.75 20.6
18 mmeineke 875 TB1 0 0 14.03 0.0866 4.0
19     TE1 0 0 15.04 0.185 4.0
20     TB2 0 0 21.05 0.25 6.0
21     TE2 0 0 22.56 0.5 6.0
22     TB3 0 0 28.06 0.5 8.0
23     TE3 0 0 30.08 0.75 8.0
24 mmeineke 559
25     #BondTypes
26 mmeineke 564 !Atom1 Atom2 type distance k0 (kcal/mol)
27 mmeineke 559
28 mmeineke 595 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 mmeineke 559
47    
48    
49     #BendTypes
50 gezelter 688 !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 mmeineke 559
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