# | Line 10 | Line 10 | electrostaticSummationMethod = "none"; | |
---|---|---|
10 | ||
11 | ensemble = NVE; | |
12 | forceField = "DUFF"; | |
13 | < | electrostaticSummationMethod = "none"; |
13 | > | electrostaticSummationMethod = "shifted_potential"; |
14 | dielectric = 80.0; | |
15 | cutoffRadius = 9.0; | |
16 | switchingRadius = 7.7; | |
# | Line 22 | Line 22 | runTime = 5e3; | |
22 | tauBarostat = 1e4; | |
23 | ||
24 | dt = 2.0; | |
25 | < | runTime = 5e3; |
25 | > | runTime = 1e3; |
26 | useInitialTime = "false"; | |
27 | useInitialExtendedSystemState = "false"; | |
28 | ||
29 | //tempSet = "true"; | |
30 | //thermalTime = 10; | |
31 | sampleTime = 100; | |
32 | < | statusTime = 10; |
32 | > | statusTime = 2; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |