Ready, get set, go

This page tells you how to set D_ATA up and running.

How to obtain D_ATA

  • D_ATA web site – Atomic interaction analysis tool. Click on REGISTRATION button.
  • D_ATA User Manual (PDF) - Version 1.0, November 2024.
  • D_ATA Tutorial - Online learning site, useful for new users.

To be able to use D_ATA you first need to register here. Successful registration will lead to you receiving a .tar.gz file (e.g. d_ata_1.0.tar.gz). Unpack or untar this for example in Linux:

$: tar -xzvf d_ata_1.0.tar.gz

Note

The number 1.0 refers to the software version, which can be different if a newer version is released.

This will produce a directory d_ata_1.0 which contains a d_ata.control (D_ATA control file), d_ata_path and a README.md file (amongst other files). You then need to compile to produce the executable d_ata as follows

$: cd d_ata_1.0
$: cd source
$: make

This will create the d_ata executable file in the D_ATA home directory.


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General guidance for running D_ATA

The d_ata_path is called the path entry file and must always locate in the D_ATA home directory where d_ata executable file is located.

The path entry file contains information about the locations for various file components that are needed when running D_ATA program.

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Note

File names and their locations are set to defaults. They can be changed according to your needs.

Inspect d_ata.input and d_ata.control files. You will notice an example1.xyz structure has already been included (from example/ folder) with the necessary control options being set in the d_ata.control file. This example is an ethanoic acid liquid systems consist of several trajectory frames derived from a molecular dynamics simulations.

To run D_ATA program, just type

$: ./d_ata

The program will then read the example structure, one frame at a time, and reports on screen about the types of interactions detected.

Once the run is completed, inspect the results output files produced in the output/ folder. The type and number of results files depend on the input structure. In this example, there are five different output files.

  1. Standard status output file, d_ata.output
  2. The chemical structure file (csf), d_ata.csf, that shows atoms’ chemical identities.
  3. The general results output file, d_ata.results.
  4. Count profile for a number of different modes of interactions with respect to MD time. (count_XX_XX_XX.results).

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