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Occasionally triclinic box vectors generated by parmed (having read box dimensions and angles from AMBER rst7 format) are incompatible with openmm, which raises the following exception:
Traceback (mostrecentcalllast):
File"test1/run.py", line146, in<module>File"test1/run.py", line56, intest_openmmFile".../openmm/openmm.py", line2292, insetPeriodicBoxVectorsreturn_openmm.Context_setPeriodicBoxVectors(self, a, b, c)
openmm.OpenMMException: Periodicboxvectorsmustbeinreducedform.
This can be avoided by passing the parmed box vectors through the internal openmm.app.internal.unitcell.reducePeriodicBoxVectors function before passing them through to the context.
The text was updated successfully, but these errors were encountered:
Occasionally triclinic box vectors generated by
parmed
(having read box dimensions and angles from AMBER rst7 format) are incompatible withopenmm
, which raises the following exception:This can be avoided by passing the
parmed
box vectors through the internalopenmm.app.internal.unitcell.reducePeriodicBoxVectors
function before passing them through to the context.The text was updated successfully, but these errors were encountered: