Add option for specifying platform (or platform name) to use?

openmm / pdbfixer

PDBFixer fixes problems in PDB files

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Add option for specifying platform (or platform name) to use? #160

Closed jchodera closed 6 years ago

jchodera commented 6 years ago

I suspect cases like https://github.com/pandegroup/pdbfixer/issues/92 may result from use of the GPU for minimization in cases where forces are very large. It would be useful if we could specify which platform to use, or somehow force use of the CPU.

Alternatively, implementation of https://github.com/pandegroup/openmm/issues/1961 would potentially obviate the need for this.

peastman commented 6 years ago

This is fixed by https://github.com/pandegroup/openmm/pull/1984.