Add explicit PME parameter options and automatic PME tuning - #499
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Profiling showed that OpenMM's PME parameters, as it chooses them from the Ewald error tolerance, often give a much finer reciprocal-space grid than the requested accuracy needs. Setting the splitting parameter and the grid size directly can give a decent speedup with no loss of accuracy. This PR adds
pme_alpha,pme_gridandpme_spacingmap options that are passed through to OpenMM.pme_gridtakes one size or one per box vector.pme_spacinggives a maximum grid spacing, from which the grid size is calculated, and also works for triclinic boxes. It also addssire.convert.openmm.tune_pme(), which finds the smallest grid, and the splitting parameter for it, that is at least as accurate as OpenMM's default choice. The result can be passed straight into the map, and the relative force errors can optionally be returned too. Existing behaviour is unchanged unless the new options are used. NumericForceFieldInfo map options, such as tolerance and dielectric, were silently ignored when passed as strings; they are now parsed, and an error is raised if they aren't valid numbers.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]