Package ffx.potential.nonbonded.pme
package ffx.potential.nonbonded.pme
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ClassDescriptionFor OST mode, we are calculating analytic dU/dL, d2U/dL2 and d2U/dL/dX for the permanent and polarization energy terms.Parallel computation of induced dipoles due to the direct field.Mutable Particle Mesh Ewald constants.Parallel expansion of the asymmetric unit induced dipoles to symmetry mates by applying symmetry operator rotation matrices.Parallel summation and reduction of components of the induced dipole field at each atom.Parallel calculation of the induced dipole field.Parallel initialization of accumulation arrays, expand atomic coordinates and rotation of multipoles into the global frame.Parallel computation of the OPT induced dipoles.Parallel pre-conditioned conjugate gradient solver for the self-consistent field.Parallel computation of the permanent field.Parallel computation of the polarization energy as sum over atomic contributions (-1/2 u.E).Parallel evaluation of the PME real space energy and gradient.Parallel evaluation of the PME reciprocal space energy and gradient.Parallel conversion of torques into forces, and then reduce them.Scale factors and masking rules for electrostatics.Describes available SCF algorithms, and whether they are supported by the FFX and/or CUDA implementations.Parallel successive over-relaxation (SOR) solver for the self-consistent field.The torque values on a single site defined by a local coordinate frame are converted to Cartesian forces on the original site and sites specifying the local frame.