Uses of Package
ffx.potential.nonbonded.implicit
Packages that use ffx.potential.nonbonded.implicit
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
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Classes in ffx.potential.nonbonded.implicit used by ffx.potential.nonbondedClassDescriptionThe ChandlerCavitation class smoothly switches between a volume based dependence for small solutes to a surface area dependence for large solutes.Parallel calculation of continuum dispersion energy via pairwise descreening.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
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Classes in ffx.potential.nonbonded.implicit used by ffx.potential.nonbonded.implicitClassDescriptionConnollyRegion 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.GaussVol implements a description molecular volume and surface area described by overlapping Gaussian spheres.