# | Line 8 | Line 8 | ensemble = NVE; | |
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8 | ||
9 | initialConfig = "./init_ssd.eor"; | |
10 | ||
11 | < | ensemble = NVE; |
11 | > | ensemble = NPTi; |
12 | forceField = "DUFF"; | |
13 | useReactionField = "false"; | |
14 | dielectric = 80.0; | |
# | Line 16 | Line 16 | targetTemp = 300; | |
16 | density = 0.0334; | |
17 | ||
18 | targetTemp = 300; | |
19 | + | targetPressure = 1.0; |
20 | ||
21 | + | tauThermostat = 1e3; |
22 | + | tauBarostat = 1e3; |
23 | + | |
24 | dt = 2.0; | |
25 | runTime = 250000; | |
26 | ||
27 | sampleTime = 1000; | |
28 | < | statusTime = 500; |
28 | > | statusTime = 2; |
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