# | Line 12 | Line 12 | dielectric = 80.0; | |
---|---|---|
12 | forceField = "DUFF"; | |
13 | useReactionField = "false"; | |
14 | dielectric = 80.0; | |
15 | + | electrostaticCutoffRadius = 9.0; |
16 | + | electrostaticSkinThickness = 1.2; |
17 | ||
18 | density = 0.0334; | |
19 | ||
20 | targetTemp = 300; | |
21 | + | targetPressure = 1.0; |
22 | ||
23 | + | tauThermostat = 1e3; |
24 | + | tauBarostat = 1e4; |
25 | + | |
26 | dt = 2.0; | |
27 | < | runTime = 250000; |
27 | > | runTime = 1e4; |
28 | ||
29 | < | sampleTime = 1000; |
30 | < | statusTime = 500; |
29 | > | sampleTime = 200; |
30 | > | statusTime = 2; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |