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chrisfen |
2990 |
<OOPSE version=4> |
2 |
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<MetaData> |
3 |
gezelter |
2092 |
#include "water.md" |
4 |
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5 |
tim |
2489 |
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6 |
gezelter |
2092 |
component{ |
7 |
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type = "SSD_E"; |
8 |
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nMol = 2; |
9 |
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} |
10 |
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11 |
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12 |
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chrisfen |
2224 |
ensemble = NVT; |
14 |
chrisfen |
2326 |
forceField = "DUFF"; |
15 |
chrisfen |
2338 |
electrostaticSummationMethod = "none"; |
16 |
gezelter |
2092 |
dielectric = 80.0; |
17 |
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cutoffRadius = 9.0; |
18 |
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switchingRadius = 7.8; |
19 |
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20 |
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21 |
tim |
2489 |
|
22 |
chrisfen |
2229 |
targetTemp = 0.1; |
23 |
gezelter |
2092 |
targetPressure = 1.0; |
24 |
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25 |
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tauThermostat = 1e4; |
26 |
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tauBarostat = 1e4; |
27 |
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28 |
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dt = 1.0; |
29 |
chrisfen |
2229 |
runTime = 1e4; |
30 |
gezelter |
2092 |
|
31 |
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sampleTime = 1e2; |
32 |
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statusTime = 10; |
33 |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
35 |
chrisfen |
2990 |
</MetaData> |
36 |
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<Snapshot> |
37 |
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<FrameData> |
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Time: 100000 |
39 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
40 |
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Thermostat: 0.0413948 , 4187.83 |
41 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
42 |
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</FrameData> |
43 |
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<StuntDoubles> |
44 |
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0 pvqj 1.192654 0.024173 0.011944 -0.000000e+00 0.000000e+00 -0.000000e+00 6.514170e-01 -6.266110e-01 -3.051170e-01 2.998650e-01 0.000000e+00 0.000000e+00 -0.000000e+00 |
45 |
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1 pvqj 3.837346 -0.024173 -0.011944 0.000000e+00 -0.000000e+00 0.000000e+00 -6.613910e-01 2.582810e-01 -6.644630e-01 2.331120e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
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</StuntDoubles> |
47 |
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</Snapshot> |
48 |
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</OOPSE> |