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chrisfen |
2990 |
<OOPSE version=4> |
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<MetaData> |
3 |
gezelter |
2384 |
#include "gb.md" |
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#include "lj.md" |
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6 |
tim |
2489 |
|
7 |
gezelter |
2384 |
component{ |
8 |
gezelter |
2802 |
type = "GBlinear"; |
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gezelter |
2384 |
nMol = 2; |
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} |
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component{ |
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type = "C"; |
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nMol =1; |
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} |
15 |
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16 |
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17 |
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18 |
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ensemble = NVT; |
19 |
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targetTemp = 1; |
20 |
|
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tauThermostat = 1000; |
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|
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forceField = "DUFF"; |
22 |
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23 |
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cutoffRadius = 20.0; |
24 |
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switchingRadius = 18.0; |
25 |
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dt = 1.0; |
26 |
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runTime = 1e5; |
27 |
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useInitialTime = "false"; |
28 |
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useInitialExtendedSystemState = "false"; |
29 |
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30 |
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sampleTime = 100; |
31 |
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statusTime = 100; |
32 |
chrisfen |
2990 |
</MetaData> |
33 |
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<Snapshot> |
34 |
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<FrameData> |
35 |
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Time: 0 |
36 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
37 |
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</FrameData> |
38 |
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<StuntDoubles> |
39 |
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0 pvqj -7 0 -4 0.000000e+00 0.000000e+00 0.000000e+00 5.000000e-01 5.000000e-01 5.000000e-01 5.000000e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
40 |
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1 pvqj 7 0 2 0.000000e+00 0.000000e+00 0.000000e+00 7.071070e-01 7.071070e-01 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 |
41 |
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2 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
42 |
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</StuntDoubles> |
43 |
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</Snapshot> |
44 |
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</OOPSE> |