DL_ANALYSER

Latest version: 1.4 released July 2017

DL_ANALYSER is a computer program package written in C that primarily serves as a support application software tool for DL_POLY molecular dynamics simulation package. DL_ANALYSER is developed at Daresbury Laboratory by C. W. Yong under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5).

First released in May 2014, this is a software tool written in C to carry out a variety of post analysis work on the trajectory files produced by the DL_POLY molecular dynamics (MD) package. The program basically contains a collection of unified analysis tools that can produce a variety of results concurrently in a single-read through a collection of trajectory files. The nature and type of results to produce can be controlled in one single DL_ANALYSER's control (dl_analyser.control) file whereby the user just switches on or off to a selection of options. In addition, the analysis options can also be applied on a selection of atoms specified by the users.

Diagram below illustrates schematically how DL_ANALYSER functions:

DL_ANALYSER

The yellow boxes represent the DL_ANALYSER main program components. The dotted lines indicate the involvement of third-party packages where data adjustments may be needed for final results presentations and animation purposes. However, the output trajectory file is fully compatible with DL_ANALYSER, which can be carried out for repeat or further analysis.

Features:

  1. Able to read file (compress or uncompress) in the following format: HISTORY, CONFIG, STATIS, PDB and xyz.

  2. Able to write in the following format: PDB and xyz (from the trajectory files, for instance).

  3. Applicable to the following molecular models: Pretty much anything, but can be depended on how a model is set up.

  4. Structural analysis

  5. Dynamical Analysis

  6. Structural Defect Analysis

  7. Surface Sputter Analysis

  8. Biological analysis

  9. Interaction analysis

DL_ANALYSER is supplied to individuals under an academic licence, which is free to academic scientists pursuing scientific research of a non-commercial nature. Please see the web page Registering for the DL_ANALYSER Package for instructions. Commercial organisations interested in acquiring the package should approach Dr. C. W. Yong at Daresbury Laboratory in the first instance. Daresbury Laboratory is the sole centre for distribution of the package.
 

REGISTER HERE

For more information, question, comment about DL_ANALYSER please contact Dr C W Yong

 

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