1 |
gezelter |
397 |
#include "water.mdl" |
2 |
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3 |
|
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nComponents = 1; |
4 |
|
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component{ |
5 |
gezelter |
994 |
type = "SSD"; |
6 |
gezelter |
397 |
nMol = 256; |
7 |
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} |
8 |
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9 |
|
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initialConfig = "./init_ssd.eor"; |
10 |
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|
11 |
gezelter |
1098 |
ensemble = NPTi; |
12 |
gezelter |
612 |
forceField = "DUFF"; |
13 |
chuckv |
482 |
useReactionField = "false"; |
14 |
gezelter |
397 |
dielectric = 80.0; |
15 |
gezelter |
773 |
electrostaticCutoffRadius = 9.0; |
16 |
|
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electrostaticSkinThickness = 1.2; |
17 |
gezelter |
397 |
|
18 |
|
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density = 0.0334; |
19 |
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|
20 |
|
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targetTemp = 300; |
21 |
gezelter |
770 |
targetPressure = 1.0; |
22 |
gezelter |
397 |
|
23 |
gezelter |
770 |
tauThermostat = 1e3; |
24 |
gezelter |
822 |
tauBarostat = 1e4; |
25 |
gezelter |
770 |
|
26 |
gezelter |
397 |
dt = 2.0; |
27 |
gezelter |
1098 |
runTime = 1e3; |
28 |
gezelter |
397 |
|
29 |
gezelter |
992 |
sampleTime = 200; |
30 |
gezelter |
770 |
statusTime = 2; |