Have PME testsystems specify fixed PME parameters alpha, nx, ny, nz

choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

http://openmmtools.readthedocs.io

MIT License

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Have PME testsystems specify fixed PME parameters alpha, nx, ny, nz #89

Open jchodera opened 9 years ago

jchodera commented 9 years ago

This is important for ensuring same energies across Platforms.

See https://github.com/pandegroup/openmm/issues/1108

jchodera commented 9 years ago

We can have the platform comparison script specify the PME parameters during the comparison using getPMEParametersInContext() has been implemented: https://github.com/pandegroup/openmm/issues/1111