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Metainterface

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.