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 “Gehrke, S.”. Show all citations.

Go to Author List, go to Journal List.

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

15 F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt:
"Charge Transfer and Polarisability in Ionic Liquids: A Case Study"
Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162.     (DOI 10.1039/D1CP04592J ) ⭳ Bib
Uses TRAVIS for RDF, SFac, MSD, Power.
14 S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner:
"Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters"
ChemSusChem 2021, 14 (16), 3315–3324.     (DOI 10.1002/cssc.202100660 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn, Domain.
13 R. Elfgen, S. Gehrke, O. Hollóczki:
"Ionic Liquids As Extractants for Nanoplastics"
ChemSusChem 2020, 13 (20), 5449–5459.     (DOI 10.1002/cssc.202001749 ) ⭳ Bib
12 I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker:
"Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels"
J. Phys. Chem. B 2020, 124 (35), 7647–7658.     (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib
Uses TRAVIS for RDF, Voro.
11 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 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat.
10 O. Hollóczki, S. Gehrke:
"Can Nanoplastics Alter Cell Membranes?"
ChemPhysChem 2020, 21 (1), 9–12.     (DOI 10.1002/cphc.201900481 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Domain.
9 S. Gehrke, R. Macchieraldo, B. Kirchner:
"Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application"
Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997.     (DOI 10.1039/C8CP07120A ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, Voro.
8 T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci:
"Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices"
ChemSusChem 2019, 12 (16), 3827–3836.     (DOI 10.1002/cssc.201901283 ) ⭳ Bib
Uses TRAVIS for CDF, Domain.
7 O. Hollóczki, S. Gehrke:
"Nanoplastics Can Change the Secondary Structure of Proteins"
Sci. Rep. 2019, 9 (1), 16013.     (DOI 10.1038/s41598-019-52495-w ) ⭳ Bib
Uses TRAVIS for CDF.
6 R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans:
"Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation"
J. Phys. Chem. B 2019, 123 (20), 4400–4407.     (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD, Domain.
5 S. Gehrke, B. Kirchner:
"Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method"
J. Chem. Eng. Data 2019, 65 (3), 1146–1158.     (DOI 10.1021/acs.jced.9b00529 ) ⭳ Bib
Uses TRAVIS for Aggr.
4 S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner:
"Structure and Lifetimes in Ionic Liquids and Their Mixtures"
Faraday Discuss. 2018, 206, 219–245.     (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Domain.
3 C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker:
"NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels"
J. Chem. Phys. 2018, 148 (19), 193845.     (DOI 10.1063/1.5016337 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, Aggr, MSD, RDyn.
2 S. Gehrke, O. Hollóczki:
"Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization"
Chem. Eur. J 2018, 24 (45), 11594–11604.     (DOI 10.1002/chem.201802286 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr.
1 S. Gehrke, K. Schmitz, O. Hollóczki:
"Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?"
J. Phys. Chem. B 2017, 121 (17), 4521–4529.     (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr.

— Author List —

Only showing results by author “Gehrke, S.”. Show all citations.

Go to Article List, go to Journal List.

30 different authors contributed to the 15 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
15(show)Gehrke, S.
8(show)Hollóczki, O.
8(show)Kirchner, B.
2(show)Baker, G. A.
2(show)Balducci, A.
2(show)Brehm, M.
2(show)Macchieraldo, R.
2(show)Ray, P.
2(show)Stettner, T.
2(show)Wagle, D. V.
1(show)Batchu, N. K.
1(show)Bhawawet, N.
1(show)Binnemans, K.
1(show)Chip Smith, I. I. J.
1(show)Clark, R.
1(show)Elfgen, R.
1(show)Goloviznina, K.
1(show)Gong, Z.
1(show)Hunt, P. A.
1(show)Heitz, M. P.
1(show)Luzar, A.
1(show)O’Neill, H.
1(show)Pádua, A. A. H.
1(show)Pingali, S. V.
1(show)Philippi, F.
1(show)Schmitz, K.
1(show)Smith, C. J.
1(show)Thomas, M.
1(show)von Domaros, M.
1(show)Welton, T.

— Journal List —

Only showing results by author “Gehrke, S.”. Show all citations.

Go to Article List, go to Author List.

The 15 articles shown above were published in 9 different journals.

CitationsJournal Name
3(show)J. Phys. Chem. B
2(show)J. Chem. Phys.
2(show)Phys. Chem. Chem. Phys.
1(show)Chem. Eur. J
1(show)Faraday Discuss.
1(show)J. Chem. Eng. Data
1(show)Sci. Rep.