| # | Line 55 | Line 55 | void Bend::calcForce() { | |
|---|---|---|
| 55 | atom3_->addFrc(force3); | |
| 56 | } | |
| 57 | ||
| 58 | – | double k = value->k * scale; |
| 59 | – | double theta0 = value->theta0; |
| 60 | – | |
| 61 | – | double diff = theta - theta0; |
| 62 | – | |
| 63 | – | double energy = k * diff * diff; |
| 64 | – | |
| 65 | – | double firstDerivative = 2.0 * k * diff; |
| 66 | – | |
| 58 | } //end namespace oopse | |
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