1 |
#include "splitDipole.md" |
2 |
|
3 |
nComponents = 1; |
4 |
component{ |
5 |
type = "HEAD"; |
6 |
nMol = 2; |
7 |
} |
8 |
|
9 |
initialConfig = "./twoSplitDipole.in"; |
10 |
|
11 |
|
12 |
ensemble = NVT; |
13 |
forceField = "DUFF"; |
14 |
forceFieldFileName = "Lipid.frc"; |
15 |
electrostaticSummationMethod = "none"; |
16 |
dielectric = 80.0; |
17 |
cutoffRadius = 9.0; |
18 |
switchingRadius = 7.8; |
19 |
|
20 |
density = 0.0334; |
21 |
|
22 |
targetTemp = 10.0; |
23 |
targetPressure = 1.0; |
24 |
|
25 |
tauThermostat = 1e4; |
26 |
tauBarostat = 1e4; |
27 |
|
28 |
dt = 1.0; |
29 |
runTime = 1e5; |
30 |
|
31 |
sampleTime = 1e2; |
32 |
statusTime = 10; |
33 |
useInitialTime = "false"; |
34 |
useInitialExtendedSystemState = "false"; |