Break GCMC into blocks; add Greg's test data on ZIF-71 bogus charges; pass NIST Ewald sum tests

SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

GNU General Public License v3.0

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Closed SimonEnsemble closed 6 years ago

SimonEnsemble commented 6 years ago

broke GCMC simulations into blocks and now report estimate of error in statistics
added test data from @gregchung on ZIF-71 w/ bogus charges to increase electrostatic interactions
added function electrostatic_potential_energy(molecules,...) for complete Ewald sum with short-range, long-range, and self-interactions