source: tests/regression/Atoms/RandomPerturbation/post/water.xyz

Candidate_v1.6.1
Last change on this file was 310445, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added RandomPerturbationAction.

  • this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
  • note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
  • TESTS: Added regression test with undo/redo.
  • DOCU: Added documentation to userguide.
  • Property mode set to 100644
File size: 114 bytes
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2 Created by molecuilder on Sun Apr 2 21:55:57 2017, time step 0
3O 9.9 9.9 10.1
4H 9.2 10.1 9.9
5H 10.6 10.1 10.1
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