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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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ntl9 setup warning #87

Closed euhruska closed 5 years ago

euhruska commented 5 years ago

warning

/mnt/bwpy/single/usr/lib/python3.5/site-packages/simtk/openmm/app/internal/pdbstructure.py:536: UserWarning: WARNING: duplicate atom (ATOM    623  H   ALA A  39      15.476  24.940  43.088  1.00  0.00      XP1  H  , ATOM    613  H   ALA A  39      18.699  26.448  43.024  1.00  0.00      XP1  H  )
  warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator)))