7 |
|
orientation( 0.0, 0.0, 1.0); |
8 |
|
} |
9 |
|
} |
10 |
+ |
molecule{ |
11 |
+ |
name = "Ar"; |
12 |
+ |
nAtoms = 1; |
13 |
+ |
atom[0]{ |
14 |
+ |
type="Ar"; |
15 |
+ |
position( 0.0, 0.0, 0.0 ); |
16 |
+ |
orientation( 0.0, 0.0, 1.0); |
17 |
+ |
} |
18 |
+ |
} |
19 |
|
|
20 |
|
nComponents = 1; |
21 |
|
component{ |
22 |
|
type = "linear"; |
23 |
< |
nMol = 2; |
23 |
> |
nMol = 1; |
24 |
|
} |
25 |
|
|
26 |
|
initialConfig = "./linear.in"; |
27 |
|
|
28 |
|
forceField = "SHAPES"; |
29 |
+ |
cutoffRadius = 12.0; |
30 |
+ |
switchingRadius = 10.2; |
31 |
+ |
|
32 |
|
targetTemp = 119.8; |
33 |
|
|
34 |
|
ensemble = "NVE"; |
35 |
|
dt = 1.0; |
36 |
< |
runTime = 1e1; |
36 |
> |
runTime = 1e3; |
37 |
|
|
38 |
|
sampleTime = 1; |
39 |
|
statusTime = 1; |