e-learning
Analysis of molecular dynamics simulations
Abstract
Molecular dynamics simulations return highly complex data. The Cartesian positions of each atom of the system (thousands or even millions) are recorded at every time step of the trajectory; this may again be thousands to millions of steps in length. Therefore, some kind of further analysis is needed to extract useful information from the data.
About This Material
This is a Hands-on Tutorial from the GTN which is usable either for individual self-study, or as a teaching material in a classroom.
Questions this will address
- Which analysis tools are available?
Learning Objectives
- Learn which analysis tools are available.
- Analyse a protein and discuss the meaning behind each analysis.
Licence: Creative Commons Attribution 4.0 International
Keywords: Computational chemistry
Target audience: Students
Resource type: e-learning
Version: 13
Status: Active
Prerequisites:
- Introduction to Galaxy Analyses
- Running molecular dynamics simulations using NAMD
- Setting up molecular systems
Learning objectives:
- Learn which analysis tools are available.
- Analyse a protein and discuss the meaning behind each analysis.
Date modified: 2023-11-09
Date published: 2019-06-03
Contributors: Christopher Barnett, Nadia Goué, Simon Bray, Tharindu Senapathi
Scientific topics: Computational chemistry
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