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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 results by author “Idrissi, A.”. 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)


11 citations match the query.  Show continuous list view.

— 2022 —

11 V. Koverga, Á. Juhász, D. Dudariev, M. Lebedev, A. Idrissi, P. Jedlovszky:
"Local Structure of DMF–Water Mixtures, as Seen from Computer Simulations and Voronoi Analysis"
J. Phys. Chem. B 2022, 126 (36), 6964–6978.     (DOI 10.1021/acs.jpcb.2c02235 ) ⭳ Bib
Uses TRAVIS for RDF, NI.

— 2021 —

10 B. A. Marekha, V. Koverga, N. Maity, A. Juhasz, F. A. Miannay, A. Inkol, T. Takamuku, P. Jedlovszky, O. N. Kalugin, A. Idrissi:
"Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation"
Physical Chemistry in Action 2021, 289–334.     (DOI 10.1007/978-981-16-5395-7_10 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2020 —

9 V. A. Koverga, N. Maity, F.-A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (46), 10419–10434.     (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Voro.

— 2019 —

8 M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić:
"New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties"
J. Mol. Liq. 2019, 283, 208–220.     (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF.
7 V. A. Koverga, I. V. Voroshylova, Y. Smortsova, F.-A. Miannay, M. N. D. S. Cordeiro, A. Idrissi, O. N. Kalugin:
"Local Structure and Hydrogen Bonding in Liquid Γ-Butyrolactone and Propylene Carbonate: A Molecular Dynamics Simulation"
J. Mol. Liq. 2019, 287, 110912.     (DOI 10.1016/j.molliq.2019.110912 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
6 V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi:
"Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2019, 123 (28), 6065–6075.     (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib
Uses TRAVIS for RDF, NI.

— 2018 —

5 V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi:
"The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902.     (DOI 10.1039/C8CP03546F ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF.
4 N. Zec, A. Idrissi, M. Bešter-Rogač, M. B. Vraneš, S. B. Gadžurić:
"Insights into Interactions between 1-Butyl-3-methylimidazolium Dicyanamide and Molecular Solvents: Γ-Valerolactone, Γ-Butyrolactone and Propylene Carbonate. Volumetric Properties and MD Simulations"
J. Mol. Liq. 2018, 268, 481–489.     (DOI 10.1016/j.molliq.2018.07.079 ) ⭳ Bib
Uses TRAVIS for CDF.

— 2017 —

3 V. A. Koverga, O. M. Korsun, O. N. Kalugin, B. A. Marekha, A. Idrissi:
"A New Potential Model for Acetonitrile: Insight into the Local Structure Organization"
J. Mol. Liq. 2017, 233, 251–261.     (DOI 10.1016/j.molliq.2017.03.025 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, MSD.

— 2016 —

2 B. A. Marekha, V. A. Koverga, E. Chesneau, O. N. Kalugin, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Local Structure in Terms of Nearest-Neighbor Approach in 1-Butyl-3-methylimidazolium-Based Ionic Liquids: MD Simulations"
J. Phys. Chem. B 2016, 120 (22), 5029–5041.     (DOI 10.1021/acs.jpcb.6b04066 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.

— 2015 —

1 B. A. Marekha, V. A. Koverga, M. Moreau, M. Kiselev, T. Takamuku, O. N. Kalugin, A. Idrissi:
"Intermolecular Interactions, Ion Solvation, and Association in Mixtures of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate and Γ-butyrolactone: Insights from Raman Spectroscopy"
J. Raman Spectrosc. 2015, 46 (3), 339–352.     (DOI 10.1002/jrs.4640 ) ⭳ Bib

— Author List —

Only showing results by author “Idrissi, A.”. Show all citations.

Go to Article List, go to Journal List.

32 different authors contributed to the 11 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
1(show)Ajduković, J.
1(show)Bešter-Rogač, M.
1(show)Chesneau, E.
2(show)Cordeiro, M. N. D. S.
1(show)Dudariev, D.
2(show)Gadžurić, S. B.
1(show)Goloviznina, K.
11(show)Idrissi, A.
1(show)Inkol, A.
6(show)Jedlovszky, P.
2(show)Juhasz, A.
1(show)Juhász, Á.
8(show)Kalugin, O. N.
1(show)Kiselev, M.
1(show)Korsun, O. M.
2(show)Koverga, V.
7(show)Koverga, V. A.
1(show)Lebedev, M.
2(show)Maity, N.
6(show)Marekha, B. A.
1(show)Miannay, F. A.
4(show)Miannay, F.-A.
1(show)Moreau, M.
1(show)Panaget, T.
1(show)Papović, S.
1(show)Polok, K.
3(show)Smortsova, Y.
1(show)Świątek, A.
5(show)Takamuku, T.
1(show)Voroshylova, I. V.
2(show)Vraneš, M. B.
2(show)Zec, N.

— Journal List —

Only showing results by author “Idrissi, A.”. Show all citations.

Go to Article List, go to Author List.

The 11 articles shown above were published in 5 different journals.

CitationsJournal Name
4(show)J. Mol. Liq.
4(show)J. Phys. Chem. B
1(show)J. Raman Spectrosc.
1(show)Phys. Chem. Chem. Phys.
1(show)Physical Chemistry in Action