# | Line 8 | Line 8 | ensemble = NPTf; | |
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8 | ||
9 | initialConfig = "./init_ssd.eor"; | |
10 | ||
11 | < | ensemble = NPTf; |
11 | > | ensemble = NVE; |
12 | forceField = "DUFF"; | |
13 | useReactionField = "false"; | |
14 | dielectric = 80.0; | |
# | Line 21 | Line 21 | tauBarostat = 1e3; | |
21 | targetPressure = 1.0; | |
22 | ||
23 | tauThermostat = 1e3; | |
24 | < | tauBarostat = 1e3; |
24 | > | tauBarostat = 1e4; |
25 | ||
26 | dt = 2.0; | |
27 | < | runTime = 250000; |
27 | > | runTime = 1e1; |
28 | ||
29 | < | sampleTime = 1000; |
29 | > | sampleTime = 2; |
30 | statusTime = 2; |
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