What is DL_ANALYSER

DL_ANALYSER program

The DL_ANALYSER project was initiated by Chin Yong to facilitate DL_POLY users to carry out post analysis work on the HISTORY trajectory files produced by DL_POLY simulation runs. At the time of this writing, the latest version 2.3 was released in September 2021.

DL_ANALYSER can generate results for a variety of system models: from condensed matters to surface slabs. It has a range analysis criteria that enable users to selectively carry out the analysis on the system models.

The Program’s development concept and file structures are similar to that of DL_FIELD and therefore both software can work in a synchronous way.

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Capabilities

  • Reads DL_POLY’s HISTORY, CONFIG and STATIS files; xyz and PDB files.
  • Conversion of HISTORY file to PDB and xyz trajectory files.
  • Detailed model selection to carry out specific analysis - atom or molecule based, within (intra) or between (inter) molecules, and atom range selections.
  • Group-based analysis.
  • Analysis modules for a range of systems.
  • Atomic interaction analysis - Quantify, annotate and carry out a range of analysis on atomic interactions (require DL_FIELD for FF model setup in the DL_F Notation).

Features appear in bold are unique to DL_FIELD.

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Analysis Modules

For ease of selection, analysis options are classified into different Sections. Some Sections are specific to certain kind system models.

  • Trajectory Production Section
  • Atom Range Definition Section
  • Structural Analysis Section (general)
  • Dynamical Analysis Section (general)
  • Defect Analysis Section (surface and crystals bulk)
  • Sputter Analysis Section (surface models)
  • Biological Analysis Section (protein models)
  • Atomic Interaction Analysis Section (general)

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