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1 | #include "water.md" | |
2 | ||
3 | < | nComponents = 1; |
3 | > | |
4 | component{ | |
5 | type = "SSD_E"; | |
6 | nMol = 2; | |
# | Line 10 | Line 10 | forceField = "WATER"; | |
10 | ||
11 | ||
12 | ensemble = NVT; | |
13 | < | forceField = "WATER"; |
14 | < | useReactionField = "false"; |
13 | > | forceField = "DUFF"; |
14 | > | electrostaticSummationMethod = "none"; |
15 | dielectric = 80.0; | |
16 | cutoffRadius = 9.0; | |
17 | switchingRadius = 7.8; | |
18 | ||
19 | – | density = 0.0334; |
19 | ||
20 | < | targetTemp = 0.001; |
20 | > | |
21 | > | targetTemp = 0.1; |
22 | targetPressure = 1.0; | |
23 | ||
24 | tauThermostat = 1e4; | |
25 | tauBarostat = 1e4; | |
26 | ||
27 | dt = 1.0; | |
28 | < | runTime = 1e5; |
28 | > | runTime = 1e4; |
29 | ||
30 | sampleTime = 1e2; | |
31 | statusTime = 10; |
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