| 1 |
|
molecule{ |
| 2 |
|
name = "linear"; |
| 3 |
< |
nAtoms = 1; |
| 3 |
> |
|
| 4 |
|
atom[0]{ |
| 5 |
|
type="linear"; |
| 6 |
|
position( 0.0, 0.0, 0.0 ); |
| 7 |
|
orientation( 0.0, 0.0, 1.0); |
| 8 |
|
} |
| 9 |
|
} |
| 10 |
+ |
molecule{ |
| 11 |
+ |
name = "Ar"; |
| 12 |
+ |
|
| 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; |
| 20 |
> |
|
| 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 = 1e2; |
| 36 |
> |
runTime = 1e3; |
| 37 |
|
|
| 38 |
|
sampleTime = 1; |
| 39 |
|
statusTime = 1; |
