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radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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openmm error #89

Closed euhruska closed 5 years ago

euhruska commented 5 years ago

usually doesn't happen, why?

Traceback (most recent call last):
  File "run_openmm.py", line 139, in <module>
    simulation.context.setPositions(pdb.positions)
  File "/mnt/bwpy/single/usr/lib/python3.5/site-packages/simtk/openmm/openmm.py", line 13629, in setPositions
    return _openmm.Context_setPositions(self, positions)
Exception: Called setPositions() on a Context with the wrong number of positions
euhruska commented 5 years ago

doesn't happen anymore