SaturateAtoms_singleDegree
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Last change
on this file since cdac1d was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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Property mode
set to
100644
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File size:
4.8 MB
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