D_ATAΒΆ

This section provides only a summary of D_ATA (Atom Typer and Analyser) features and capabilities. For more detailed descriptions of solftware usage, please refer to D_ATA Tutorial.

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Table of Content


D_ATA (Atom Typer and Analyser) is the latest edition to the DL_software family and it is a software analysis tool to classify, identify, annotate and quantify atomic interactions.

Functions

  1. Identification and annotation of the chemical nature of constituent atoms in molecular systems (Typer).
  2. Identification and annotation of atomic and molecular non-bonded interactions in the system (Typer and Analyser).
  3. Quantification of non-bonded interactions to rationalise the roles these interactions play in the molecular systems (Analyser).
  4. Characterisation of geometrical orientation of interactions (Analyser).

Unique features

  1. Universal atom typing (DL_F Notation), as implemented in DL_FIELD.
  2. Consistent expression syntax for atomic interactions (DANAI), as partially implemented in DL_ANALYSER.

D_ATA is in fact a product combination of these unqiue features.