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 by author “Sebastiani, D.”. Show all citations.

Go to Author List, go to Journal List.

20 citations match the query.  Show sub-lists per year.

20 J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler:
"Lactate-based Ionic Liquids as Chiral Solvents for Cellulose"
J. Polym. Sci. 2023, 61 (5), 372–384.     (DOI 10.1002/pol.20220687 ) ⭳ Bib
Uses TRAVIS for Sankey.
19 E. Roos, D. Sebastiani, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc]/Water Mixtures"
Phys. Chem. Chem. Phys. 2023, 25 (12), 8755–8766.     (DOI 10.1039/D2CP05636D ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Sankey, CMat.
18 T. Kunze, C. Dreßler, D. Sebastiani:
"Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations"
Macromol. Theory Simul. 2023, 32 (3), 2200070.     (DOI 10.1002/mats.202200070 ) ⭳ Bib
17 M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole"
J. Phys. Chem. Lett. 2023, 14 (20), 4775–4785.     (DOI 10.1021/acs.jpclett.3c00595 ) ⭳ Bib
Uses TRAVIS for CDF.
16 C. Kirsch, C. Dreßler, D. Sebastiani:
"Atomistic Diffusion Pathways of Lithium Ions in Crystalline Lithium Silicides from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. C 2022, 126 (29), 12136–12149.     (DOI 10.1021/acs.jpcc.2c01555 ) ⭳ Bib
Uses TRAVIS for MSD.
15 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
14 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.
13 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.
12 C. Dreßler, D. Sebastiani:
"Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2020, 22, 10738–10752.     (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn.
11 L. K. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra:
"From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth"
Nanoscale 2020, 12 (6), 3834–3845.     (DOI 10.1039/C9NR06592J ) ⭳ Bib
10 M. Brehm, M. Pulst, J. Kressler, D. Sebastiani:
"Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents"
J. Phys. Chem. B 2019, 123 (18), 3994–4003.     (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib
9 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, NC.
8 S. A. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect"
Sci. Rep. 2018, 8 (1), 13626.     (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD, RDyn.
7 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, NC.
6 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, NC.
5 X.-Y. Guo, C. Peschel, T. Watermann, G. Rudorff, D. Sebastiani:
"Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer"
Polymers 2017, 9 (12), 488.     (DOI 10.3390/polym9100488 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD.
4 C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (12), 445.     (DOI 10.3390/polym9090445 ) ⭳ Bib
Uses TRAVIS for RDF.
3 M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD, Order.
2 S. A. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani, P. M. Tolstoy:
"Proton Transfer in a Short Hydrogen Bond Caused by Solvation Shell Fluctuations: An ab initio MD and NMR/UV Study of an (OHO)-Bonded System"
Phys. Chem. Chem. Phys. 2015, 17 (6), 4634–4644.     (DOI 10.1039/C4CP04727C ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.
1 G. Bekçioğlu, C. Allolio, D. Sebastiani:
"Water Wires in Aqueous Solutions from First-Principles Calculations"
J. Phys. Chem. B 2015, 119 (10), 4053–4060.     (DOI 10.1021/jp5121417 ) ⭳ Bib
Uses TRAVIS for SDF.

— Author List —

Only showing results by author “Sebastiani, D.”. Show all citations.

Go to Article List, go to Journal List.

31 different authors contributed to the 20 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
20(show)Sebastiani, D.
11(show)Brehm, M.
4(show)Dreßler, C.
4(show)Pylaeva, S. A.
3(show)Allolio, C.
3(show)Kressler, J.
3(show)Nibbering, E. T. J.
3(show)Peschel, C.
3(show)Tolstoy, P. M.
2(show)Codescu, M.-A.
2(show)Denisov, G. S.
2(show)Koeppe, B.
2(show)Kornilov, O.
2(show)Kunze, T.
2(show)Limbach, H.-H.
2(show)Pulst, M.
2(show)Radicke, J.
2(show)Roos, E.
2(show)Watermann, T.
2(show)Weiß, M.
1(show)Bekçioğlu, G.
1(show)Elgabarty, H.
1(show)Golze, D.
1(show)Guo, X.-Y.
1(show)Hammer, R.
1(show)Kirsch, C.
1(show)Rudorff, G.
1(show)Saddiq, G.
1(show)Scarbath-Evers, L. K.
1(show)Shaabani, F.
1(show)Widdra, W.

— Journal List —

Only showing results by author “Sebastiani, D.”. Show all citations.

Go to Article List, go to Author List.

The 20 articles shown above were published in 12 different journals.

CitationsJournal Name
5(show)Phys. Chem. Chem. Phys.
3(show)J. Phys. Chem. B
1(show)J. Chem. Phys.
1(show)J. Phys. Chem. A
1(show)J. Phys. Chem. C
1(show)J. Phys. Chem. Lett.
1(show)J. Polym. Sci.
1(show)Macromol. Theory Simul.
1(show)Sci. Rep.