Class GKEnergyQI

java.lang.Object
ffx.numerics.multipole.GKEnergyQI

public class GKEnergyQI extends Object
  • Constructor Details

    • GKEnergyQI

      public GKEnergyQI(double soluteDielectric, double solventDielectric, double gkc, boolean gradient)
      Compute the GK Energy using a QI frame.
      Parameters:
      soluteDielectric - Solute dielectric constant.
      solventDielectric - Solvent dielectric constant.
      gkc - The GK interaction parameter.
      gradient - If true, the gradient will be computed.
  • Method Details