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