20 |
|
} |
21 |
|
|
22 |
|
molecule{ |
23 |
+ |
name = "PAIR"; |
24 |
+ |
nAtoms = 3; |
25 |
+ |
atom[0]{ |
26 |
+ |
type = "Pchg+"; |
27 |
+ |
position(0.0, 1, 1.0); |
28 |
+ |
} |
29 |
+ |
atom[1]{ |
30 |
+ |
type = "Pchg+"; |
31 |
+ |
position(0.0, -1, 1.0); |
32 |
+ |
} |
33 |
+ |
atom[2]{ |
34 |
+ |
type = "Pchg-"; |
35 |
+ |
position(0.0, 0.0, -1.0); |
36 |
+ |
} |
37 |
+ |
|
38 |
+ |
nRigidBodies = 1; |
39 |
+ |
rigidBody[0]{ |
40 |
+ |
nMembers = 3; |
41 |
+ |
members(0, 1, 2); |
42 |
+ |
} |
43 |
+ |
|
44 |
+ |
nCutoffGroups = 1; |
45 |
+ |
cutoffGroup[0]{ |
46 |
+ |
nMembers = 3; |
47 |
+ |
members(0, 1, 2); |
48 |
+ |
} |
49 |
+ |
} |
50 |
+ |
|
51 |
+ |
molecule{ |
52 |
+ |
name = "PDIP"; |
53 |
+ |
nAtoms = 1; |
54 |
+ |
atom[0]{ |
55 |
+ |
type = "PDIP"; |
56 |
+ |
position( 0.0, 0.0, 0.0 ); |
57 |
+ |
orientation( 0.0, 0.0, 0.0 ); |
58 |
+ |
} |
59 |
+ |
} |
60 |
+ |
|
61 |
+ |
molecule{ |
62 |
|
name = "SSD_E"; |
63 |
|
nAtoms = 1; |
64 |
|
atom[0]{ |