| # | Line 9 | Line 9 | component{ | |
|---|---|---|
| 9 | } | |
| 10 | ||
| 11 | ||
| 12 | < | minimizer = CG; |
| 13 | < | minimizerMaxIter = 500; |
| 14 | < | minimizerWriteFrq = 1; |
| 15 | < | minimizerStepSize = 0.01; |
| 12 | > | forceField = "DUFF2"; |
| 13 | > | minimizer { |
| 14 | > | useMinimizer = true; |
| 15 | > | method = CG; |
| 16 | > | maxIterations = 500; |
| 17 | > | } |
| 18 | forceField = "DUFF"; | |
| 19 | electrostaticSummationMethod = "none"; | |
| 20 | dielectric = 80.0; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |