- About TRAVIS -

What is TRAVIS?

TRAVIS is a free tool for analyzing and visualizing trajectories from all kinds of Molecular Dynamics or Monte Carlo simulations. It is intended to be easy to install and easy to use. For some examples, see the Gallery or the Citations of TRAVIS. TRAVIS is written in C++, open-source freeware and distributed under the terms of the GNU GPL (see License). At the moment, the developers' version of TRAVIS contains more than 270 000 lines of source code.


If you are interested, please read our two articles about TRAVIS:

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”, J. Chem. Phys. 2020, 152 (16), 164105.

M. Brehm and B. Kirchner: “TRAVIS - A free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories”, J. Chem. Inf. Model. 2011, 51 (8), pp 2007-2023.

Abstract of the original article from 2011:

"We present TRAVIS ("TRajectory Analyzer and VISualizer"), a free program package for analyzing and visualizing Monte Carlo and molecular dynamics trajectories. The aim of TRAVIS is to collect as many analyses as possible in one program, creating a powerful tool and making it unnecessary to use many different programs for evaluating simulations. This should greatly rationalize and simplify the workflow of analyzing trajectories. TRAVIS is written in C++, open-source freeware and licensed under the terms of the GNU General Public License (GPLv3). It is easy to install (platform independent, no external libraries) and easy to use. In this article, we present some of the algorithms that are implemented in TRAVIS - many of them widely known for a long time, but some of them also to appear in literature for the first time. All shown analyses only require a standard MD trajectory as input data."


Please also read the following articles on specific features:


Calculating IR / Raman / power spectra from molecular dynamics:

Calculating ROA spectra from molecular dynamics:

Calculating VCD spectra from molecular dynamics:

Calculating optimized Voronoi atomic partial charges from bulk phase simulations:

Normal mode analysis of power spectra from molecular dynamics:

Voronoi-based domain analysis:

Structure factor calculation from molecular dynamics:


Or have a look at the Poster about TRAVIS (PDF).

Credits

Martin Brehm Main Developer (2009-now)
Martin Thomas Main Developer (2012-now)
Sascha Gehrke Main Developer (2016-now)
Barbara Kirchner Group Leader and Idea

 
Marc Brüssel Testing and Debugging
Philipp di Dio Atom Parameters and Math Support
Christian Dressler Bug Finding and Discussion
Michael von Domaros New Ideas and Linux Repository Updating
Dzmitry Firaha Testing and new Ideas
Sascha Gehrke Ideas, Implementation and Testing
Dorothea Golze Testing and Debugging
Oldamur Holloczki Testing and Debugging
Daniela Kerle Name Finding
Miriam Kohagen Testing and Debugging
Marina Macchiagodena   Testing and new Ideas  
Friedrich ("Fred") Malberg Leading Bug Finder :-)
Matthias Schöppke   Testing and new Ideas
Daniele Tedesco Testing and new Ideas
Jens Thar Fruitful Discussion and Scientific Input
Henry Weber Testing, Debugging and creative Ideas
Stefan Zahn Testing and Debugging

About the Developers

Martin Brehm
Martin Brehm studied Chemistry at the University of Leipzig and finished his Master degree there in 2009.

During his PhD period (2009-2013), he stayed in the group of Prof. Dr. Barbara Kirchner.

From 2014-2016, he held a postdoc position in the group of Prof. Dr. Gerrit Schüürmann.

Currently, he is a postdoc in the group of Prof. Dr. Daniel Sebastiani.

See the Research Portal of Martin Brehm.

Martin Thomas was a PhD student in the group of Prof. Dr. Barbara Kirchner since 2012 and finished his PhD in 2016.
Sascha Gehrke is a PhD student in the group of Prof. Dr. Barbara Kirchner since 2015.

Contributions from other Authors