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TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

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

Go to Author List, go to Journal List.

Show only articles where TRAVIS was used to compute...

 ... any result (766)

 ... RDFs (g(r), Radial Distribution Functions) (358)

 ... Number Integrals / Coordination Numbers (110)

 ... SDFs (Spatial Distribution Functions) (374)

 ... CDFs (Combined Distribution Functions) (210)

 ... 3D CDFs (3)

 ... Structure Factors / van Howe Correlations (59)

 ... Density Profiles (30)

 ... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)

 ... MSDs (Mean Square Displacements), Diffusion Coefficients (78)

 ... Vector Reorientation Dynamics / Rotational Relaxation Times (17)

 ... Voronoi Statistics / Surface Coverage / Visualization (20)

 ... Voronoi-based Domain Analysis (39)

 ... Power Spectra / Vibrational Density of States (67)

 ... Vibrational Spectra (IR, Raman, VCD, ROA) (79)

 ... Bulk Phase Normal Modes (8)

 ... Order Parameters (3)

 ... Sankey Diagrams / Hydrogen Bond Topology (8)

 ... Connection Matrix (8)


8 citations match the query.  Show continuous list view.

— 2022 —

8 F. Yan, K. Mukherjee, M. Maroncelli, H. J. Kim:
"Infrared Spectroscopy of Li+ Solvation in EMImBF4 and in Propylene Carbonate: Ab initio Molecular Dynamics and Experiment"
J. Phys. Chem. B 2022, 126 (46), 9643–9662.     (DOI 10.1021/acs.jpcb.2c06326 ) ⭳ Bib
Uses TRAVIS for RDF, Spec,
NC
.

— 2020 —

7 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.

— 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,
NC
.
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,
NC
.

— 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,
NC
.
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,
NC
.
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,
NC
.

— 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,
NC
.

— Author List —

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

Go to Article List, go to Journal List.

30 different authors contributed to the 8 articles shown above.

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

— Journal List —

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

Go to Article List, go to Author List.

The 8 articles shown above were published in 3 different journals.

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