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Useful Resources for DL_POLY Users
03 May 2017
No
- Ilian Todorov

 

 

 

No

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  1. Tracks software (link opens in a new window) - for analysis of time series data

  2. The Aten project (link opens in a new window) - by Tris Youngs, is a DL_POLY compatible molecular graphics viewer and editor

  3. VMD (link opens in a new window) - Visual Molecular Dynamics project that can visualise DL_POLY HISTORY and CONFIG files.

  4. TraVis software (link opens in a new window) - General-purpose trajectory visualiser, which works with DL_POLY HISTORY files (reference paper (link opens in a new window))

  5. IL FF setup (link opens in a new window) - Ionic Liquids FF DL_POLY I/O setup utility, using Canongia-Lopes & Pádua FF (de-facto, a standard FF for many ILs)

  6. PLUMED (link opens in a new window) - a plug-in for free energy calculations in molecular systems and can be interfaced, through a simple patch procedure, to DL_POLY

  7. Democritus (link opens in a new window) - a Simple Web Tutorial to Molecular Dynamics

  8. MD Assisting Software by C. Bernardes (link opens in a new window) - MD Assisting Software by C. Bernardes

  9. Etomica (link opens in a new window) - access to a suite of instructional modules based in molecular simulation

  10. Elements of Molecular Dynamics (PDF - link opens in a new window) - a free book associated with the DL_POLY package. Written by W. Smith, a long-time developer of DL_POLY, it provides an introduction to the subject of molecular dynamics and outlines many of the techniques implemented in the DL_POLY programs. Feedback to author (link opens in a new window).

  11. Introduction to Molecular Dynamics for non-specialists - Slides (link opens in a new window) & Video (link opens in a new window)

  12. Introduction to DL_POLY for novices - Slides (PDF - link opens in a new window) & Video (link opens in a new window)
Contact: Todorov, Ilian (STFC,DL,SC)

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