# | Line 10 | Line 10 | forceField = "DUFF"; | |
---|---|---|
10 | ||
11 | ensemble = NVE; | |
12 | forceField = "DUFF"; | |
13 | < | //electrostaticSummationMethod = "reaction_field"; |
14 | < | //dielectric = 80.0; |
13 | > | electrostaticSummationMethod = "shifted_force"; |
14 | > | electrostaticScreeningMethod = "damped"; |
15 | > | dielectric = 80.0; |
16 | > | dampingAlpha = 0.2; |
17 | cutoffRadius = 9.0; | |
18 | switchingRadius = 7.7; | |
19 | ||
# | Line 22 | Line 24 | runTime = 5e2; | |
24 | tauBarostat = 1e4; | |
25 | ||
26 | dt = 2.0; | |
27 | < | runTime = 5e2; |
27 | > | runTime = 1e3; |
28 | useInitialTime = "false"; | |
29 | useInitialExtendedSystemState = "false"; | |
30 |
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+ | Added lines |
< | Changed lines |
> | Changed lines |