Set PME parameters explicitly when packaging for FAH

choderalab / ensembler

Automated omics-scale protein modeling and simulation setup.

http://ensembler.readthedocs.io/

GNU General Public License v2.0

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Set PME parameters explicitly when packaging for FAH #55

Open jchodera opened 9 years ago

jchodera commented 9 years ago

We should set the PME parameters explicitly when packaging for FAH to ensure there are minimal unintended discrepancies between the Reference and OpenCL platforms.

The new OpenMM API extension should help with this: https://github.com/pandegroup/openmm/pull/1120