# | Line 11 | Line 11 | dielectric = 80.0; | |
---|---|---|
11 | ensemble = NVE; | |
12 | forceField = "DUFF"; | |
13 | electrostaticSummationMethod = "none"; | |
14 | – | dielectric = 80.0; |
14 | cutoffRadius = 9.0; | |
15 | < | switchingRadius = 7.8; |
17 | < | switchingFunctionType = "fifth_order_polynomial"; |
15 | > | switchingRadius = 7.65; |
16 | ||
19 | – | |
20 | – | |
17 | targetTemp = 300; | |
18 | targetPressure = 1.0; | |
19 | ||
# | Line 25 | Line 21 | runTime = 1e5; | |
21 | tauBarostat = 1e4; | |
22 | ||
23 | dt = 2.0; | |
24 | < | runTime = 1e5; |
24 | > | runTime = 1e4; |
25 | ||
26 | //tempSet = "true"; | |
27 | //thermalTime = 200; | |
28 | < | sampleTime = 1000; |
28 | > | sampleTime = 100; |
29 | statusTime = 10; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |