# | Line 9 | Line 9 | ensemble = NVE; | |
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9 | initialConfig = "./ssd.in"; | |
10 | ||
11 | ||
12 | < | ensemble = NVE; |
12 | > | ensemble = NVT; |
13 | forceField = "WATER"; | |
14 | useReactionField = "false"; | |
15 | dielectric = 80.0; | |
# | Line 25 | Line 25 | runTime = 1e5; | |
25 | tauBarostat = 1e4; | |
26 | ||
27 | dt = 1.0; | |
28 | < | runTime = 1e5; |
28 | > | runTime = 1e3; |
29 | ||
30 | sampleTime = 1e2; | |
31 | statusTime = 10; |
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