1 |
#include "water.md" |
2 |
|
3 |
nComponents = 1; |
4 |
component{ |
5 |
type = "SSD_E"; |
6 |
nMol = 2; |
7 |
} |
8 |
|
9 |
initialConfig = "./ssd.in"; |
10 |
|
11 |
|
12 |
ensemble = NVE; |
13 |
forceField = "WATER"; |
14 |
useReactionField = "false"; |
15 |
dielectric = 80.0; |
16 |
cutoffRadius = 9.0; |
17 |
switchingRadius = 7.8; |
18 |
|
19 |
density = 0.0334; |
20 |
|
21 |
targetTemp = 0.001; |
22 |
targetPressure = 1.0; |
23 |
|
24 |
tauThermostat = 1e4; |
25 |
tauBarostat = 1e4; |
26 |
|
27 |
dt = 1.0; |
28 |
runTime = 1e5; |
29 |
|
30 |
sampleTime = 1e2; |
31 |
statusTime = 10; |
32 |
useInitialTime = "false"; |
33 |
useInitialExtendedSystemState = "false"; |