TRAVIS – Trajectory Analyzer and Visualizer


TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package.

Please visit the TRAVIS website:  www.travis-analyzer.de

In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look:

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

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).

— Work Citing TRAVIS —

This is a list of publications which cite the original TRAVIS article from 2011. Currently, there are 457 such publications, written by 1009 different authors.
433 out of these (94.75 %) actually used TRAVIS for results in the manuscript.

Only showing work with “Bulk Phase Normal Modes” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

6 citations match the query.  Show continuous list view.

— 2018 —

6 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study"
Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253.     (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF, NI, Power, Spec,
5 M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate"
J. Chem. Phys. 2018, 148 (19), 193802.     (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power,

— 2017 —

4 S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy:
"Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds"
Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120.     (DOI 10.1039/C7CP04493C ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Power,
3 B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbach, P. M. Tolstoy:
"Polar Solvent Fluctuations Drive Proton Transfer in Hydrogen Bonded Complexes of Carboxylic Acid with Pyridines: NMR, IR and ab initio MD Study"
Phys. Chem. Chem. Phys. 2017, 19 (2), 1010–1028.     (DOI 10.1039/C6CP06677A ) ⭳ Bib
Uses TRAVIS for Power,
2 M. Gług, M. Z. Brela, M. Boczar, A. M. Turek, Ł. Boda, M. J. Wójcik, T. Nakajima, Y. Ozaki:
"Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid"
J. Phys. Chem. B 2017, 121 (3), 479–489.     (DOI 10.1021/acs.jpcb.6b10617 ) ⭳ Bib
Uses TRAVIS for Power,

— 2014 —

1 M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner:
"Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-methylimidazolium Acetate and its Mixtures"
J. Chem. Phys. 2014, 141 (2), 24510.     (DOI 10.1063/1.4887082 ) ⭳ Bib
Uses TRAVIS for Power, Spec,

— Author List —

Go to Article List, go to Journal List.

25 different authors contributed to the 6 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
3(show)Sebastiani, D.
2(show)Brehm, M.
2(show)Pylaeva, S. A.
2(show)Tolstoy, P. M.
1(show)Allolio, C.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Brela, M. Z.
1(show)Denisov, G. S.
1(show)Elgabarty, H.
1(show)Gług, M.
1(show)Hollóczki, O.
1(show)Kelemen, Z.
1(show)Kirchner, B.
1(show)Koeppe, B.
1(show)Lawson Daku, L. M.
1(show)Limbach, H.-H.
1(show)Nakajima, T.
1(show)Nibbering, E. T. J.
1(show)Nyulászi, L.
1(show)Ozaki, Y.
1(show)Pasinszki, T.
1(show)Thomas, M.
1(show)Turek, A. M.
1(show)Wójcik, M. J.

— Journal List —

Go to Article List, go to Author List.

The 6 articles shown above were published in 3 different journals.

CitationsJournal Name
3(show)Phys. Chem. Chem. Phys.
2(show)J. Chem. Phys.
1(show)J. Phys. Chem. B

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TRAVIS ORCA MD Spectroscopy bqb Format