Package ffx.potential.nonbonded.implicit

package ffx.potential.nonbonded.implicit
  • Classes
    Class
    Description
    BornGradRegion
    Parallel computation of Born radii chain rule terms via the Grycuk method.
    BornRadiiRegion
    Parallel computation of Born radii via the Grycuk method.
    BornTanhRescaling
    Rescale the Born radius integral to account for interstitial spaces.
    ChandlerCavitation
    The ChandlerCavitation class smoothly switches between a volume based dependence for small solutes to a surface area dependence for large solutes.
    ConnollyRegion
    ConnollyRegion uses the algorithms from the AMS/VAM programs of Michael Connolly to compute the analytical molecular surface area and volume of a collection of spherical atoms; thus it implements Fred Richards' molecular surface definition as a set of analytically defined spherical and toroidal polygons.
    DispersionRegion
    Parallel calculation of continuum dispersion energy via pairwise descreening.
    GaussVol
    GaussVol implements a description molecular volume and surface area described by overlapping Gaussian spheres.
    GKEnergyRegion
    Parallel calculation of the Generalized Kirkwood reaction field energy.
    HydrophobicPMFRegion
    Initial implementation of a Hydrophobic PMF.
    InducedGKFieldRegion
    Parallel calculation of the Generalized Kirkwood induced reaction field.
    InitializationRegion
    Parallel initialization of accumulation arrays for Generalized Kirkwood.
    NeckIntegral
    This class is used to compute interstitial space integrals of the form 1/r^6.
    PermanentGKFieldRegion
    Parallel computation of the Generalized Kirkwood permanent reaction field.
    SurfaceAreaRegion
    SurfaceAreaRegion performs an analytical computation of the weighted solvent accessible surface area of each atom and the first derivatives of the area with respect to Cartesian coordinates