1 |
chrisfen |
2121 |
#include "water.md" |
2 |
|
|
|
3 |
|
|
nComponents = 1; |
4 |
|
|
component{ |
5 |
|
|
type = "SSD_E"; |
6 |
|
|
nMol = 1024; |
7 |
|
|
} |
8 |
|
|
|
9 |
|
|
initialConfig = "./ssde.in"; |
10 |
|
|
|
11 |
|
|
ensemble = NVT; |
12 |
|
|
forceField = "WATER"; |
13 |
|
|
useReactionField = "false"; |
14 |
|
|
dielectric = 80.0; |
15 |
|
|
cutoffRadius = 9.0; |
16 |
|
|
switchingRadius = 7.7; |
17 |
|
|
|
18 |
|
|
density = 0.0334; |
19 |
|
|
|
20 |
|
|
targetTemp = 200; |
21 |
|
|
targetPressure = 1.0; |
22 |
|
|
|
23 |
|
|
tauThermostat = 1e3; |
24 |
|
|
tauBarostat = 1e4; |
25 |
|
|
|
26 |
|
|
dt = 2.0; |
27 |
|
|
runTime = 1e3; |
28 |
|
|
useInitialTime = "false"; |
29 |
|
|
useInitialExtendedSystemState = "false"; |
30 |
|
|
|
31 |
|
|
useSolidThermInt = "true"; |
32 |
|
|
thermodynamicIntegrationLambda = 1.0; |
33 |
|
|
thermodynamicIntegrationK = 1.0; |
34 |
|
|
thermIntDistSpringConst = 4.3; |
35 |
|
|
thermIntThetaSpringConst = 13.9; |
36 |
|
|
thermIntOmegaSpringConst = 17.8; |
37 |
|
|
|
38 |
|
|
//tempSet = "true"; |
39 |
|
|
//thermalTime = 10; |
40 |
|
|
sampleTime = 100; |
41 |
|
|
statusTime = 10; |