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Development of software TRAVIS

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Our open source software program TRAVIS (TRajectory Analyzer and VISualizer) offers various functions for the easy and fast investigation of static (structural), dynamic, spectroscopic and miscellaneous system properties.

 

Paper examples:

  • TRAVIS — A free analyzer for trajectories from molecular simulation (215)
    TRAVIS (TRajectory Analyzer and VISualizer) – which started as the master project of Dr. Martin Brehm  – is a program package for post-processing and analyzing trajectories from molecular dynamics and Monte Carlo simulations. It is an open source free software licensed under the GNU GPL, it is platform independent, and does not require any external libraries. The many functions that are implemented cover standard analysis, both structural and dynamical as well as novel functions as the void or reactive flux analyses. Functions for predicting vibrational spectra from molecular dynamics simulations are also part of TRAVIS (see 3)). People who worked or currently work on TRAVIS during their PhD and others: Dr. Martin Brehm, Dr. Martin Thomas, Sascha Gehrke, and Vahideh Alizadeh.
    Keywords: Analysis software, post-processing of trajectories
  • Robustness of the hydrogen bond and ion pair dynamics in ionic liquids to different parameters from the reactive flux method (212)
    Many properties of liquids are originated in the dynamic interplay of molecular interactions as hydrogen bonds or electrostatic forces. However, the quantification of these dynamics is challenging, due to perturbations from other processes, like diffusion. The reactive flux methodology is a sophisticated approach to eliminate this interference.
    Recently, we adapted the reactive flux ansatz and developed tools for the analysis of the dynamics of hydrogen bonds and ionic networks from it (see 189), which were implemented in our in-house program package TRAVIS. In this latest publication we present an exhaustive benchmark study to demonstrate the stability of our implementation to several settings. Thereby, the superiority of the method compared to other, easier approaches was impressively demonstrated.
    Keywords: Non-covalent interactions, hydrogen bond dynamics, reactive flux, ion pair dynamics

List of papers: 215, 212, 206, 204, 195, 189, 169, 166, 164, 163, 156, 149, 145, 139, 133, 119, 114, 113, 109, 108, 92, 90, 81, 80, 40

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