source: tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat@ fe02bf

Last change on this file since fe02bf was d29b31, checked in by Frederik Heber <heber@…>, 11 years ago

Longrange energy is now also calculated for level 1.

  • level 1 sum is incorrect within a molecule but correct between molecules.
  • TESTFIX: both analysing long range results required new ..LongRangeResults.dat as level 1 full_potential is missing for new summation.
  • TESTFIX: note that only change in O/PBC's .._LongRangeEnergy.dat is additional line for level 1. All other values are exactly the same as must be expected. (and .._Times.dat required replacement, too)
  • Property mode set to 100644
File size: 4.7 MB

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