# | Line 8 | Line 8 | ensemble = NVE; | |
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8 | ||
9 | initialConfig = "./tap.in"; | |
10 | ||
11 | < | ensemble = NVE; |
11 | > | ensemble = NVT; |
12 | forceField = "WATER"; | |
13 | useReactionField = "false"; | |
14 | dielectric = 80.0; | |
# | Line 22 | Line 22 | runTime = 5e3; | |
22 | tauBarostat = 1e4; | |
23 | ||
24 | dt = 2.0; | |
25 | < | runTime = 5e3; |
25 | > | runTime = 2.5e4; |
26 | useInitialTime = "false"; | |
27 | useInitialExtendedSystemState = "false"; | |
28 |
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