Uses of Package
ffx.potential.nonbonded.pme
Packages that use ffx.potential.nonbonded.pme
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The implicit package implements implicit solvent models and related terms,
including Generalized Kirkwood (GK) electrostatics, surface area terms,
dispersion/cavitation contributions, and supporting parallel regions for
Born radii and field evaluation.
The pme package implements polarization and permanent electrostatics using
Particle Mesh Ewald (PME).
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Classes in ffx.potential.nonbonded.pme used by ffx.potential.nonbondedClassDescriptionDescribes available SCF algorithms, and whether they are supported by the FFX and/or CUDA implementations.
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Classes in ffx.potential.nonbonded.pme used by ffx.potential.nonbonded.implicit
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Classes in ffx.potential.nonbonded.pme used by ffx.potential.nonbonded.pmeClassDescriptionFor OST mode, we are calculating analytic dU/dL, d2U/dL2 and d2U/dL/dX for the permanent and polarization energy terms.Mutable Particle Mesh Ewald constants.Parallel pre-conditioned conjugate gradient solver for the self-consistent field.Parallel computation of the permanent field.Parallel evaluation of the PME real space energy and gradient.Scale factors and masking rules for electrostatics.Describes available SCF algorithms, and whether they are supported by the FFX and/or CUDA implementations.