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Difference between revisions from 2010/06/29 13:07 and 1999/11/30 00:00.

Metainterface can be used to run calculations in various programs, providing their input and output is simple enough to be described by a small set of rules.

These rules are stored in data file (data/metainterfaces.yaml). They tell cuby how to construct the input file for the calculation, run the code and extract the results.

The metainterface to be used is selected by metainterface keyword.

!Current state
Metainterface is limited to codes that use single input file containing both the setup ang geometry.

What can be calculated:
* Energy
* Gradient
* Atomic charges
* External point charges can be added to the calculation

!Available metainterfaces
* '''OM3''' semiempirical method in MNDO99 program
* '''PM6''' semiempirical method in MOPAC2007 and MOPAC2009
* '''UFF''' - Universal forcefield in Turbomole
* '''MMFF94''' - Merck Molecular Force Field 94, using openbabel

* metainterface
The metainterface usually uses more keywords, as defined in the metainterface description.