| 1 |
chrisfen |
2990 |
<OOPSE version=4> |
| 2 |
|
|
<MetaData> |
| 3 |
tim |
2106 |
#include "splitDipole.md" |
| 4 |
|
|
#include "water.md" |
| 5 |
|
|
|
| 6 |
tim |
2489 |
|
| 7 |
tim |
2106 |
component{ |
| 8 |
|
|
type = "HEAD"; |
| 9 |
|
|
nMol = 1; |
| 10 |
|
|
} |
| 11 |
|
|
|
| 12 |
|
|
component{ |
| 13 |
|
|
type = "SSD"; |
| 14 |
|
|
nMol = 1; |
| 15 |
|
|
} |
| 16 |
|
|
|
| 17 |
|
|
|
| 18 |
|
|
|
| 19 |
|
|
ensemble = NVT; |
| 20 |
|
|
forceField = "DUFF"; |
| 21 |
|
|
forceFieldFileName = "Lipid.frc"; |
| 22 |
chrisfen |
2311 |
electrostaticSummationMethod = "none"; |
| 23 |
tim |
2106 |
dielectric = 80.0; |
| 24 |
|
|
cutoffRadius = 9.0; |
| 25 |
|
|
switchingRadius = 7.8; |
| 26 |
|
|
|
| 27 |
|
|
|
| 28 |
tim |
2489 |
|
| 29 |
gezelter |
2112 |
targetTemp = 100.0; |
| 30 |
tim |
2106 |
targetPressure = 1.0; |
| 31 |
|
|
|
| 32 |
gezelter |
2112 |
tauThermostat = 1e3; |
| 33 |
tim |
2106 |
tauBarostat = 1e4; |
| 34 |
|
|
|
| 35 |
|
|
dt = 1.0; |
| 36 |
|
|
runTime = 1e5; |
| 37 |
|
|
|
| 38 |
|
|
sampleTime = 1e2; |
| 39 |
|
|
statusTime = 10; |
| 40 |
|
|
useInitialTime = "false"; |
| 41 |
|
|
useInitialExtendedSystemState = "false"; |
| 42 |
chrisfen |
2990 |
</MetaData> |
| 43 |
|
|
<Snapshot> |
| 44 |
|
|
<FrameData> |
| 45 |
|
|
Time: 100000 |
| 46 |
|
|
Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 47 |
|
|
Thermostat: 0.143595 , 14398.3 |
| 48 |
|
|
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 49 |
|
|
</FrameData> |
| 50 |
|
|
<StuntDoubles> |
| 51 |
|
|
0 pvqj 1.190942 0.027501 -0.023832 -0.000000e+00 0.000000e+00 -0.000000e+00 7.267000e-03 1.466900e-02 -1.820000e-04 9.998660e-01 -0.000000e+00 0.000000e+00 0.000000e+00 |
| 52 |
|
|
1 pvqj 4.295467 -0.008031 0.435229 0.000000e+00 -0.000000e+00 0.000000e+00 3.628000e-03 9.898270e-01 1.401060e-01 2.447900e-02 -0.000000e+00 0.000000e+00 -0.000000e+00 |
| 53 |
|
|
</StuntDoubles> |
| 54 |
|
|
</Snapshot> |
| 55 |
|
|
</OOPSE> |
