Fix_FitPartialCharges
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Last change
on this file since eaf08f was d93d2c, checked in by Frederik Heber <heber@…>, 10 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:
361 bytes
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| Rev | Line | |
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| [55e1bc] | 1 | level times_total_walltime times_total_cputime times_gather_walltime times_gather_cputime
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| [d93d2c] | 2 | 1 0.7989063263 0.798635 0.1052148342 0.104784
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| 3 | 2 7.015316248 7.01894 0.7865450382 0.78667
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| 4 | 3 28.50354934 28.517443 2.744204283 2.745774
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| 5 | 4 66.68668723 66.63168 6.348536491 6.348419
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| 6 | 5 113.7770894 113.685635 10.21257472 10.215076
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| 7 | 6 152.8505054 152.76634 13.23065281 13.235175
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