| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
408 |
#include "water.md" |
| 4 |
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| 5 |
tim |
790 |
|
| 6 |
gezelter |
408 |
component{ |
| 7 |
chrisfen |
595 |
type = "Cl-"; |
| 8 |
gezelter |
408 |
nMol = 1; |
| 9 |
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} |
| 10 |
|
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component{ |
| 11 |
chrisfen |
595 |
type = "SSD_E"; |
| 12 |
gezelter |
408 |
nMol = 1; |
| 13 |
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} |
| 14 |
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| 15 |
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| 16 |
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| 17 |
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ensemble = NVT; |
| 18 |
chrisfen |
627 |
forceField = "DUFF"; |
| 19 |
chrisfen |
639 |
electrostaticSummationMethod = "none"; |
| 20 |
gezelter |
408 |
dielectric = 80.0; |
| 21 |
|
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cutoffRadius = 9.0; |
| 22 |
|
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switchingRadius = 7.8; |
| 23 |
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| 24 |
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|
| 25 |
tim |
790 |
|
| 26 |
gezelter |
408 |
targetTemp = 0.001; |
| 27 |
|
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targetPressure = 1.0; |
| 28 |
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| 29 |
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tauThermostat = 1e4; |
| 30 |
|
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tauBarostat = 1e4; |
| 31 |
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| 32 |
|
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dt = 1.0; |
| 33 |
chrisfen |
458 |
runTime = 1e3; |
| 34 |
gezelter |
408 |
|
| 35 |
chrisfen |
458 |
sampleTime = 10; |
| 36 |
|
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statusTime = 1; |
| 37 |
gezelter |
408 |
useInitialTime = "false"; |
| 38 |
|
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useInitialExtendedSystemState = "false"; |
| 39 |
chrisfen |
458 |
|
| 40 |
|
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//tempSet = "true"; |
| 41 |
|
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//thermalTime = 100; |
| 42 |
chrisfen |
1028 |
</MetaData> |
| 43 |
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<Snapshot> |
| 44 |
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<FrameData> |
| 45 |
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Time: 1000 |
| 46 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 47 |
|
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Thermostat: 0.0385672 , 36.2096 |
| 48 |
|
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 49 |
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</FrameData> |
| 50 |
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<StuntDoubles> |
| 51 |
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0 pv 4.596242 0.717716 -0.489407 0.000000e+00 0.000000e+00 -0.000000e+00 |
| 52 |
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1 pvqj 1.81745 -1.440934 0.945913 -0.000000e+00 -0.000000e+00 0.000000e+00 2.831510e-01 -6.511590e-01 -5.879580e-01 -3.874570e-01 -0.000000e+00 -0.000000e+00 0.000000e+00 |
| 53 |
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</StuntDoubles> |
| 54 |
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</Snapshot> |
| 55 |
gezelter |
1390 |
</OpenMD> |
