# | Line 3 | Line 3 | component{ | |
---|---|---|
3 | nComponents = 1; | |
4 | component{ | |
5 | type = "Au"; | |
6 | < | nMol = 108; |
6 | > | nMol = 1926; |
7 | } | |
8 | ||
9 | < | initialConfig = "./init_au.eor"; |
9 | > | initialConfig = "./init_au.in"; |
10 | ||
11 | forceField = "EAM"; | |
12 | < | targetTemp = 119.8; |
12 | > | targetTemp = 1000.0; |
13 | density = 0.02143659; | |
14 | ||
15 | ensemble = "NVE"; | |
16 | dt = 1.0; | |
17 | < | runTime = 1000.0; |
17 | > | runTime = 10.0; |
18 | ||
19 | < | sampleTime = 10.0; |
19 | > | usePeriodicBoundaryConditions = "false"; |
20 | ||
21 | + | sampleTime = 50.0; |
22 | + | |
23 | thermalTime = 100.0; | |
24 | tempSet = "false"; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |