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NaRIBaS

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Unix-based preparation and analysis toolbox for molecular simulations

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Description

Unix-based preparation and analysis toolbox for Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab using bash scripts, Gromacs tools and Matlab functions.

NaRIBaS provides a framework that decouples user input parameter and terminal based command lines. NaRIBaS does not replace a simulation software and specific analysis tools like Gromacs, but it allows iterative repetition of tasks while changing specific input parameter.

The toolbox is to be understood as a scripting framework rather than a black-box software.

Task specific input and preparation or analysis function, are easy expandable to meet the scientific characteristic of constant changing properties.

Concepts for efficiently storing and analysing large files in conjunction with graphical visualization and numerical data processing are presented in a Manual.

A documented script collection that allows reproducing all simulations and analysis results presented in the Doctoral thesis of the author.

NaRIBaS Web Site

Features

  • Manual with description of concepts for efficiently handling and analysing large amounts of data
  • Manual with an introduction to the automatisation of data creation and analysis
  • Demo files including their documentation in the Manual
  • A documented script collection for reproducing molecular dynamics simulations of ionic liquids, advanced analysis of simulations with slab geometry
  • A flexible and robust plotting routine for preparing high quality figures written in Matlab

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Additional Project Details

Intended Audience

Science/Research, Education, Advanced End Users

User Interface

Console/Terminal, Command-line

Programming Language

Unix Shell, MATLAB, Tcl

Registered

2013-02-14

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