What is D_ATAΒΆ

D_ATA program

In Chemistry, the non-chemical function and behaviour of all molecular materials are underpinned by the strength and directivity of the constituent inter-atomic interactions. D_ATA is developed to identify these interactions, and from such, to classify, annotate and quantify them to provide statistical and structural information of a molecular systems.

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Functions

D_ATA (DL Atom Typer and Analyser) is the product combination of two unique features implemented in DL_FIELD and DL_ANALYSER respectively:

  1. DL_F Notation - A standard notation to describe chemical identity of an atom.

  2. DANAI - A language construct based on DL_F Notation to describe localised atomic interactions.

From such, D_ATA

  • Identify and classify types of non-bonded interactions.

  • Quantify interactions and carry out analysis.

  • Calculate order parameters or geometrical analysis for different modes of interactions.

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Capabilities

  • Read user configurations in PDB, xyz and Gromacs gro (configuration) formats.

  • Distinguish interactions that occur either within (intra-) or between (inter-) molecules.

  • Can detect HB and HP interactions.

  • Investigate topological interacting structures by measuring linearity and triangular order parameters

  • Detect interactions involving atoms from up to two different Chemical Groups.

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References

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