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.
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.
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)