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 “Molecules”. Show all citations.

Go to Author List, go to Journal List.

16 citations match the query.  Show continuous list view.

— 2023 —

16 H. Marques, J. N. C. Lopes, A. A. de Freitas, K. Shimizu:
"The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series"
Molecules 2023, 28 (5), 2094.     (DOI 10.3390/molecules28052094 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac.
15 F. Perrella, F. Coppola, N. Rega, A. Petrone:
"An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning"
Molecules 2023, 28 (8), 3411.     (DOI 10.3390/molecules28083411 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2022 —

14 S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli:
"Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman"
Molecules 2022, 27 (2), 442.     (DOI 10.3390/molecules27020442 ) ⭳ Bib

— 2021 —

13 I. Hassan, F. Ferraro, P. Imhof:
"Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide"
Molecules 2021, 26 (8), 2148.     (DOI 10.3390/molecules26082148 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Power, Spec.
12 M. Brehm, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875.     (DOI 10.3390/molecules26071875 ) ⭳ Bib
Uses TRAVIS for Voro.
11 P. B. Ganta, O. Kühn, A. A. Ahmed:
"Ab initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite"
Molecules 2021, 26 (1), 160.     (DOI 10.3390/molecules26010160 ) ⭳ Bib
Uses TRAVIS for Spec.
10 L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner:
"TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations"
Molecules 2021, 26 (1), 79.     (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD, Voro, Domain, Power.

— 2020 —

9 S. D. Muzio, F. Ramondo, L. Gontrani, F. Ferella, M. Nardone, P. Benassi:
"Choline Hydrogen Dicarboxylate Ionic Liquids by X-Ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations"
Molecules 2020, 25 (21), 4990.     (DOI 10.3390/molecules25214990 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
8 M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
7 S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli:
"Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study"
Molecules 2020, 25 (24), 5853.     (DOI 10.3390/molecules25245853 ) ⭳ Bib
Uses TRAVIS for RDF.
6 C. Peschel, C. Dreßler, D. Sebastiani:
"Ab-initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases"
Molecules 2020, 25 (23), 5722.     (DOI 10.3390/molecules25235722 ) ⭳ Bib
Uses TRAVIS for CDF.
5 S. J. R. Vargas, H. Passos, N. Schaeffer, J. A. P. Coutinho:
"Integrated Leaching and Separation of Metals Using Mixtures of Organic Acids and Ionic Liquids"
Molecules 2020, 25 (23), 5570.     (DOI 10.3390/molecules25235570 ) ⭳ Bib
Uses TRAVIS for SDF, Domain.
4 M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler:
"Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions"
Molecules 2020, 25 (15), 3539.     (DOI 10.3390/molecules25153539 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Sankey.
3 G. Saielli:
"Computational NMR Spectroscopy of Ionic Liquids: [C4C1Im]Cl/Water Mixtures"
Molecules 2020, 25 (9), 2085.     (DOI 10.3390/molecules25092085 ) ⭳ Bib
Uses TRAVIS for SDF.
2 A. Kumar, A. Cincotti, S. Aparicio:
"A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes"
Molecules 2020, 25 (6), 1435.     (DOI 10.3390/molecules25061435 ) ⭳ Bib
Uses TRAVIS for CDF.

— 2019 —

1 D. O. Abranches, N. Schaeffer, L. P. Silva, M. A. R. Martins, S. P. Pinho, J. A. P. Coutinho:
"The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures"
Molecules 2019, 24 (20), 3687.     (DOI 10.3390/molecules24203687 ) ⭳ Bib
Uses TRAVIS for SDF, Domain.

— Author List —

Only showing results in journal “Molecules”. Show all citations.

Go to Article List, go to Journal List.

55 different authors contributed to the 16 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
3(show)Brehm, M.
2(show)Cappelli, C.
2(show)Coutinho, J. A. P.
2(show)Giovannini, T.
2(show)Schaeffer, N.
2(show)Sebastiani, D.
1(show)Abranches, D. O.
1(show)Ahmed, A. A.
1(show)Ambrosetti, M.
1(show)Aparicio, S.
1(show)Benassi, P.
1(show)Cincotti, A.
1(show)Coppola, F.
1(show)de Freitas, A. A.
1(show)Dreßler, C.
1(show)Elfgen, R.
1(show)Esser, L.
1(show)Ganta, P. B.
1(show)Gómez, S.
1(show)Gontrani, L.
1(show)Hassan, I.
1(show)Imhof, P.
1(show)Ferella, F.
1(show)Ferraro, F.
1(show)Kirchner, B.
1(show)Kressler, J.
1(show)Kühn, O.
1(show)Kumar, A.
1(show)Lopes, J. N. C.
1(show)Macchieraldo, R.
1(show)Marques, H.
1(show)Martins, M. A. R.
1(show)Muzio, S. D.
1(show)Nardone, M.
1(show)Passos, H.
1(show)Perrella, F.
1(show)Peschel, C.
1(show)Petrone, A.
1(show)Pinho, S. P.
1(show)Pulst, M.
1(show)Radicke, J.
1(show)Ramondo, F.
1(show)Restrepo, A.
1(show)Rega, N.
1(show)Rojas-Valencia, N.
1(show)Saielli, G.
1(show)Shaabani, F.
1(show)Silva, L. P.
1(show)Shimizu, K.
1(show)Sieland, M.
1(show)Skoko, S.
1(show)Smarsly, B. M.
1(show)Thomas, M.
1(show)Vargas, S. J. R.
1(show)Weiß, M.

— Journal List —

Only showing results in journal “Molecules”. Show all citations.

Go to Article List, go to Author List.

The 16 articles shown above were published in 1 different journals.

CitationsJournal Name