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 “Kapoor, U.”. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

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)

... 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)

7 citations match the query. Show continuous list view.

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— 2020 —

7	U. Kapoor, J. K. Shah: "Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2020, 124 (36), 7849–7856. (DOI 10.1021/acs.jpcb.0c03740 ) ⭳ Bib Uses TRAVIS for SDF.
6	U. Kapoor, A. Jayaraman: "Self-Assembly of Allomelanin Dimers and the Impact of Poly(Ethylene Glycol) on the Assembly: A Molecular Dynamics Simulation Study" J. Phys. Chem. B 2020, 124 (13), 2702–2714. (DOI 10.1021/acs.jpcb.0c00226 ) ⭳ Bib Uses TRAVIS for Voro, Domain.

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— 2019 —

5	T. Cosby, U. Kapoor, J. K. Shah, J. Sangoro: "Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures" J. Phys. Chem. Lett. 2019, 10 (20), 6274–6280. (DOI 10.1021/acs.jpclett.9b02478 ) ⭳ Bib Uses TRAVIS for Domain.

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— 2018 —

4	U. Kapoor, J. K. Shah: "Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3-methylimidazolium Octylsulfate Ionic Liquid" J. Theor. Comput. Chem. 2018, 17 (03), 1840004. (DOI 10.1142/S0219633618400047 ) ⭳ Bib Uses TRAVIS for RDF, Domain.
3	U. Kapoor, J. K. Shah: "Globular, Sponge-Like to Layer-Like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series" J. Phys. Chem. B 2018, 122 (1), 213–228. (DOI 10.1021/acs.jpcb.7b08397 ) ⭳ Bib Uses TRAVIS for RDF, SFac, Domain.
2	U. Kapoor, J. K. Shah: "Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2018, 122 (42), 9763–9774. (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF.