Uses of Package
ffx.potential.nonbonded.pme
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
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ClassDescriptionDescribes available SCF algorithms, and whether they are supported by the FFX and/or CUDA implementations.
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ClassDescriptionMutable Particle Mesh Ewald constants.Parallel pre-conditioned conjugate gradient solver for the self-consistent 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.