1 |
chrisfen |
2990 |
<OOPSE version=4> |
2 |
|
|
<MetaData> |
3 |
tim |
2106 |
#include "splitDipole.md" |
4 |
|
|
|
5 |
tim |
2489 |
|
6 |
tim |
2106 |
component{ |
7 |
|
|
type = "HEAD"; |
8 |
|
|
nMol = 2; |
9 |
|
|
} |
10 |
|
|
|
11 |
|
|
|
12 |
|
|
|
13 |
|
|
ensemble = NVT; |
14 |
|
|
forceField = "DUFF"; |
15 |
|
|
forceFieldFileName = "Lipid.frc"; |
16 |
chrisfen |
2311 |
electrostaticSummationMethod = "none"; |
17 |
tim |
2106 |
dielectric = 80.0; |
18 |
|
|
cutoffRadius = 9.0; |
19 |
|
|
switchingRadius = 7.8; |
20 |
|
|
|
21 |
|
|
|
22 |
tim |
2489 |
|
23 |
gezelter |
2112 |
targetTemp = 10.0; |
24 |
tim |
2106 |
targetPressure = 1.0; |
25 |
|
|
|
26 |
|
|
tauThermostat = 1e4; |
27 |
|
|
tauBarostat = 1e4; |
28 |
|
|
|
29 |
|
|
dt = 1.0; |
30 |
|
|
runTime = 1e5; |
31 |
|
|
|
32 |
|
|
sampleTime = 1e2; |
33 |
|
|
statusTime = 10; |
34 |
|
|
useInitialTime = "false"; |
35 |
|
|
useInitialExtendedSystemState = "false"; |
36 |
chrisfen |
2990 |
</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> |