# | 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; | |
20 | ||
21 | < | targetTemp = 0.001; |
21 | > | targetTemp = 0.1; |
22 | targetPressure = 1.0; | |
23 | ||
24 | tauThermostat = 1e4; | |
25 | tauBarostat = 1e4; | |
26 | ||
27 | dt = 1.0; | |
28 | < | runTime = 1e3; |
28 | > | runTime = 1e4; |
29 | ||
30 | sampleTime = 1e2; | |
31 | statusTime = 10; |
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+ | Added lines |
< | Changed lines |
> | Changed lines |