| 1 |
+ |
<OOPSE version=4> |
| 2 |
+ |
<MetaData> |
| 3 |
|
#include "splitDipole.md" |
| 4 |
|
|
| 5 |
< |
nComponents = 1; |
| 5 |
> |
|
| 6 |
|
component{ |
| 7 |
|
type = "HEAD"; |
| 8 |
|
nMol = 2; |
| 9 |
|
} |
| 10 |
|
|
| 9 |
– |
initialConfig = "./twoSplitDipole.in"; |
| 11 |
|
|
| 12 |
|
|
| 13 |
|
ensemble = NVT; |
| 14 |
|
forceField = "DUFF"; |
| 15 |
|
forceFieldFileName = "Lipid.frc"; |
| 16 |
< |
useReactionField = "false"; |
| 16 |
> |
electrostaticSummationMethod = "none"; |
| 17 |
|
dielectric = 80.0; |
| 18 |
|
cutoffRadius = 9.0; |
| 19 |
|
switchingRadius = 7.8; |
| 20 |
|
|
| 20 |
– |
density = 0.0334; |
| 21 |
|
|
| 22 |
< |
targetTemp = 0.001; |
| 22 |
> |
|
| 23 |
> |
targetTemp = 10.0; |
| 24 |
|
targetPressure = 1.0; |
| 25 |
|
|
| 26 |
|
tauThermostat = 1e4; |
| 33 |
|
statusTime = 10; |
| 34 |
|
useInitialTime = "false"; |
| 35 |
|
useInitialExtendedSystemState = "false"; |
| 36 |
+ |
</MetaData> |
| 37 |
+ |
<Snapshot> |
| 38 |
+ |
<FrameData> |
| 39 |
+ |
Time: 100000 |
| 40 |
+ |
Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 41 |
+ |
Thermostat: 0.180892 , 17199.4 |
| 42 |
+ |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 43 |
+ |
</FrameData> |
| 44 |
+ |
<StuntDoubles> |
| 45 |
+ |
0 pvqj -0.899838 0.02164 0.474136 0.000000e+00 0.000000e+00 1.000000e-06 1.437000e-02 -2.267950e-01 -7.380000e-04 9.738360e-01 -2.600000e-05 1.004000e-03 -0.000000e+00 |
| 46 |
+ |
1 pvqj 7.899838 -0.02164 -0.474136 -0.000000e+00 -0.000000e+00 -1.000000e-06 2.057000e-03 5.045000e-02 1.571000e-03 -9.987230e-01 -0.000000e+00 -5.000000e-06 0.000000e+00 |
| 47 |
+ |
</StuntDoubles> |
| 48 |
+ |
</Snapshot> |
| 49 |
+ |
</OOPSE> |
