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News

20. 10. 2009

New script geometry_reorder for reordering geometry.

14. 8. 2009

New optimization criteria added, gradient norm replaced by gradient RMS in the default set.

12. 8. 2009

New interface AMBER_NAB

21. 7. 2009

Modules cuby_scan and cuby_dataset can now use paralell execution of calculations using keyword distributed.

20. 7. 2009

Install & update scripts install_* merged into script installcuby.

14. 7. 2009

Module cuby_intopt merged into cuby_optimize. Optimization is now single job type.

9. 7. 2009

Script geometry_scan added

11. 6. 2009

Kinetic monte carlo simulation program kmc added.

8. 6. 2009

Module cuby_scan added

1. 6. 2009

New module cuby_dataset for automated calculation of predefined datasets.

27. 5. 2009

New module cuby_intopt for geometry optimization in redundant or delocalized internal coordinates. Implementation of coordinate transformation also allows to use more efficient hessian estimate for optimizations in cartesian coordinates (used with RFO driver).

30. 4. 2009

The geometry script can now write its output into file.

24. 4. 2009

New tool measure