9 |
|
initialConfig = "./init_ssd.eor"; |
10 |
|
|
11 |
|
ensemble = NVE; |
12 |
< |
forceField = "TraPPE_Ex"; |
12 |
> |
forceField = "DUFF"; |
13 |
|
useReactionField = "false"; |
14 |
|
dielectric = 80.0; |
15 |
+ |
electrostaticCutoffRadius = 9.0; |
16 |
+ |
electrostaticSkinThickness = 1.2; |
17 |
|
|
18 |
|
density = 0.0334; |
19 |
|
|
20 |
|
targetTemp = 300; |
21 |
+ |
targetPressure = 1.0; |
22 |
|
|
23 |
+ |
tauThermostat = 1e3; |
24 |
+ |
tauBarostat = 1e4; |
25 |
+ |
|
26 |
|
dt = 2.0; |
27 |
< |
runTime = 250000; |
27 |
> |
runTime = 1e4; |
28 |
|
|
29 |
< |
sampleTime = 1000; |
30 |
< |
statusTime = 500; |
29 |
> |
sampleTime = 200; |
30 |
> |
statusTime = 2; |