Use setPMEParameters() to explicitly set PME parameters when packaging for Folding@home

choderalab / ensembler

Automated omics-scale protein modeling and simulation setup.

http://ensembler.readthedocs.io/

GNU General Public License v2.0

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Closed jchodera closed 9 years ago

jchodera commented 9 years ago

A particular FAH issue with the energy comparison between Reference and OpenCL platforms occurs when PME parameters are not explicitly set.

When packaging for FAH, we should explicitly set PME parameters using the NonbondedForce.setPMEParameters() function to avoid this issue.

A PME tuning script is available. We should use this for tuning OpenCL performance if possible.

jchodera commented 9 years ago

Tagging @steven-albanese since this likely affects projects 10492 and 10494.

jchodera commented 9 years ago

Implemented in #52