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Metainterface
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{BACK:Interfaces} 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 !Keywords * ::metainterface:: The metainterface usually uses more keywords, as defined in the metainterface description.
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