| 8 |
|
nMol = 2; |
| 9 |
|
} |
| 10 |
|
|
| 11 |
+ |
minimizer { |
| 12 |
+ |
useMinimizer = true; |
| 13 |
+ |
method = SD; |
| 14 |
+ |
maxIterations = 5000; |
| 15 |
+ |
} |
| 16 |
|
|
| 17 |
< |
minimizer = CG; |
| 18 |
< |
minimizerMaxIter = 5000; |
| 19 |
< |
minimizerWriteFreq = 10; |
| 15 |
< |
minimizerStepSize = 0.05; |
| 16 |
< |
|
| 17 |
< |
forceField = "DUFF"; |
| 18 |
< |
electrostaticSummationMethod = "none"; |
| 19 |
< |
dielectric = 80.0; |
| 17 |
> |
forceField = "DUFF2"; |
| 18 |
> |
cutoffMethod = "shifted_force"; |
| 19 |
> |
dampingAlpha = 0.185; |
| 20 |
|
cutoffRadius = 12.0; |
| 21 |
< |
switchingRadius = 9.0; |
| 21 |
> |
|
| 22 |
|
</MetaData> |
| 23 |
|
<Snapshot> |
| 24 |
|
<FrameData> |
