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PME Electrostatics Properties

PME properties are used to specify parameters such as real space cutoff, interpolation order and mesh density.

Property Type Default Description
ewald-alpha double 0.545 Specifies the Ewald convergence parameter.
ewald-cutoff double 7.0 Specifies the cut-off for the real space portion of PME.
pme-mesh-x integer a-axis * pme-mesh-density Specifies the number of mesh points along the a-axis.
pme-mesh-y integer b-axis * pme-mesh-density Specifies the number of mesh points along the b-axis.
pme-mesh-z integer c-axis * pme-mesh-density Specifies the number of mesh points along the c-axis.
pme-mesh-density double 1.2 Specifies the number of mesh points per Angstrom for the reciprocal space mesh.
pme-order integer 5 Specifies the PME b-Spline order, which must be greater than or equal to 5 for AMOEBA.