What is D_ATA

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.

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.

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.

References

• Jargons
• The D_ATA User Manual (Version 1.0 - November 2024)

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