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, DOI 10.1063/5.0005078.

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

Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.

— Work Citing TRAVIS —

Only showing results in journal “J. Phys. Chem. A”. Show all citations.

Go to Author List, go to Journal List.

15 citations match the query.  Show continuous list view.

— 2023 —

15 K. C. Dümbgen, R. Pascazio, B. van Beek, Z. Hens, I. Infante:
"Classical Force Field Parameters for InP and InAs Quantum Dots with Various Surface Passivations"
J. Phys. Chem. A 2023, 127 (15), 3427–3436.     (DOI 10.1021/acs.jpca.2c08428 ) ⭳ Bib
Uses TRAVIS for Power.

— 2022 —

14 J. Wöhl, W. A. Kopp, I. Yevlakhovych, L. Bahr, H.-J. Koß, K. Leonhard:
"Completely Computational Model Setup for Spectroscopic Techniques: The ab initio Molecular Dynamics Indirect Hard Modeling Approach"
J. Phys. Chem. A 2022, 126 (18), 2845–2853.     (DOI 10.1021/acs.jpca.2c01061 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
13 A. Biswas, B. S. Mallik:
"Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations"
J. Phys. Chem. A 2022, 126 (31), 5134–5147.     (DOI 10.1021/acs.jpca.2c03387 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, MSD.
12 E. Kraka, M. Quintano, H. W. L. Force, J. J. Antonio, M. Freindorf:
"The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena"
J. Phys. Chem. A 2022, 126 (47), 8781–8798.     (DOI 10.1021/acs.jpca.2c05962 ) ⭳ Bib
11 M. Macchiagodena, G. Bassu, I. Vettori, E. Fratini, P. Procacci, M. Pagliai:
"2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-Ray Scattering Study"
J. Phys. Chem. A 2022, 126 (47), 8826–8833.     (DOI 10.1021/acs.jpca.2c05708 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.

— 2021 —

10 M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate"
J. Phys. Chem. A 2021, 125 (9), 1845–1859.     (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib

— 2020 —

9 Z. Jamshidi, O. V. Lushchikova, J. M. Bakker, L. Visscher:
"Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters"
J. Phys. Chem. A 2020, 124 (43), 9004–9010.     (DOI 10.1021/acs.jpca.0c07771 ) ⭳ Bib
Uses TRAVIS for Spec.
8 E. S. Frank, H. Fan, M. Shrestha, S. Riahi, D. J. Tobias, V. H. Grassian:
"Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of Π-Hydrogen Bonding for Surfaces in Humid Environments"
J. Phys. Chem. A 2020, 124 (50), 10592–10599.     (DOI 10.1021/acs.jpca.0c08600 ) ⭳ Bib
Uses TRAVIS for Power.
7 H. J. Zeng, T. Khuu, S. D. Chambreau, J. A. Boatz, G. L. Vaghjiani, M. A. Johnson:
"Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid–Base Interactions"
J. Phys. Chem. A 2020, 124 (50), 10507–10516.     (DOI 10.1021/acs.jpca.0c07595 ) ⭳ Bib
Uses TRAVIS for Spec.
6 A. Priyadarsini, S. Dasari, B. S. Mallik:
"Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study"
J. Phys. Chem. A 2020, 124 (29), 6039–6049.     (DOI 10.1021/acs.jpca.0c02909 ) ⭳ Bib

— 2018 —

5 M. Etinski, B. Ensing:
"Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations"
J. Phys. Chem. A 2018, 122 (28), 5945–5954.     (DOI 10.1021/acs.jpca.8b01930 ) ⭳ Bib
Uses TRAVIS for Power, Spec.

— 2017 —

4 D. N. R. Thummuru, B. S. Mallik:
"Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids"
J. Phys. Chem. A 2017, 121 (42), 8097–8107.     (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib

— 2014 —

3 D. Tedesco, R. Zanasi, B. Kirchner, C. Bertucci:
"Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab initio Molecular Dynamics Computational Case Study on Austdiol"
J. Phys. Chem. A 2014, 118 (50), 11751–11757.     (DOI 10.1021/jp511428v ) ⭳ Bib
2 O. Acevedo:
"Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology"
J. Phys. Chem. A 2014, 118 (50), 11653–11666.     (DOI 10.1021/jp507967z ) ⭳ Bib
1 L. Tanzi, P. Benassi, M. Nardone, F. Ramondo:
"Vibrations of Bioionic Liquids by ab initio Molecular Dynamics and Vibrational Spectroscopy"
J. Phys. Chem. A 2014, 118 (51), 12229–12240.     (DOI 10.1021/jp5079949 ) ⭳ Bib
Uses TRAVIS for SDF.

— Author List —

Only showing results in journal “J. Phys. Chem. A”. Show all citations.

Go to Article List, go to Journal List.

60 different authors contributed to the 15 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
3(show)Mallik, B. S.
1(show)Acevedo, O.
1(show)Antonio, J. J.
1(show)Bahr, L.
1(show)Bakker, J. M.
1(show)Bassu, G.
1(show)Benassi, P.
1(show)Bertucci, C.
1(show)Biswas, A.
1(show)Boatz, J. A.
1(show)Brehm, M.
1(show)Chambreau, S. D.
1(show)Codescu, M.-A.
1(show)Dasari, S.
1(show)Dümbgen, K. C.
1(show)Ensing, B.
1(show)Etinski, M.
1(show)Fan, H.
1(show)Force, H. W. L.
1(show)Frank, E. S.
1(show)Fratini, E.
1(show)Freindorf, M.
1(show)Grassian, V. H.
1(show)Infante, I.
1(show)Hens, Z.
1(show)Jamshidi, Z.
1(show)Johnson, M. A.
1(show)Khuu, T.
1(show)Kirchner, B.
1(show)Kopp, W. A.
1(show)Kornilov, O.
1(show)Koß, H.-J.
1(show)Kraka, E.
1(show)Leonhard, K.
1(show)Lushchikova, O. V.
1(show)Macchiagodena, M.
1(show)Nardone, M.
1(show)Nibbering, E. T. J.
1(show)Pagliai, M.
1(show)Pascazio, R.
1(show)Priyadarsini, A.
1(show)Procacci, P.
1(show)Quintano, M.
1(show)Ramondo, F.
1(show)Riahi, S.
1(show)Sebastiani, D.
1(show)Shrestha, M.
1(show)Tanzi, L.
1(show)Tedesco, D.
1(show)Thummuru, D. N. R.
1(show)Tobias, D. J.
1(show)Vaghjiani, G. L.
1(show)van Beek, B.
1(show)Vettori, I.
1(show)Visscher, L.
1(show)Weiß, M.
1(show)Wöhl, J.
1(show)Yevlakhovych, I.
1(show)Zanasi, R.
1(show)Zeng, H. J.

— Journal List —

Only showing results in journal “J. Phys. Chem. A”. Show all citations.

Go to Article List, go to Author List.

The 15 articles shown above were published in 1 different journals.

CitationsJournal Name
15(show)J. Phys. Chem. A