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Useful Resources for DL_POLY Users
Useful Resources for DL_POLY Users
03 May 2017
No
-
Ilian Todorov
No
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Tracks software
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- for analysis of time series data
The Aten project
(link opens in a new window)
- by Tris Youngs, is a DL_POLY compatible molecular graphics viewer and editor
VMD
(link opens in a new window)
- Visual Molecular Dynamics project that can visualise DL_POLY HISTORY and CONFIG files.
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)
)
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)
PLUMED
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- a plug-in for free energy calculations in molecular systems and can be interfaced, through a simple patch procedure, to DL_POLY
Democritus
(link opens in a new window)
- a Simple Web Tutorial to Molecular Dynamics
MD Assisting Software by C. Bernardes
(link opens in a new window)
- MD Assisting Software by C. Bernardes
Etomica
(link opens in a new window)
- access to a suite of instructional modules based in molecular simulation
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)
.
Introduction to Molecular Dynamics for non-specialists -
Slides
(link opens in a new window)
&
Video
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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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