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 in journal “J. Chem. Theory Comput.”. Show all citations.

Go to Author List, go to Journal List.

15 citations match the query.  Show continuous list view.

— 2022 —

15 S. Mukherjee, M. Barbatti:
"A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories"
J. Chem. Theory Comput. 2022, 18 (7), 4109–4116.     (DOI 10.1021/acs.jctc.2c00216 ) ⭳ Bib
Uses TRAVIS for Power.

— 2021 —

14 M. Pauletti, V. V. Rybkin, M. Iannuzzi:
"Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy"
J. Chem. Theory Comput. 2021, 17 (10), 6423–6431.     (DOI 10.1021/acs.jctc.1c00592 ) ⭳ Bib
Uses TRAVIS for Power.
13 N. V. S. Avula, A. Karmakar, R. Kumar, S. Balasubramanian:
"Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes"
J. Chem. Theory Comput. 2021, 17 (7), 4274–4290.     (DOI 10.1021/acs.jctc.1c00268 ) ⭳ Bib
Uses TRAVIS for SDF.
12 D. R. Galimberti, J. Sauer:
"Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites"
J. Chem. Theory Comput. 2021, 17 (9), 5849–5862.     (DOI 10.1021/acs.jctc.1c00519 ) ⭳ Bib
11 K. Goloviznina, Z. Gong, M. F. C. Gomes, A. A. H. Pádua:
"Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents"
J. Chem. Theory Comput. 2021, 17 (3), 1606–1617.     (DOI 10.1021/acs.jctc.0c01002 ) ⭳ Bib
Uses TRAVIS for SFac.

— 2020 —

10 E. Crabb, A. France-Lanord, G. Leverick, R. Stephens, Y. Shao-Horn, J. C. Grossman:
"Importance of Equilibration Method and Sampling for ab initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries"
J. Chem. Theory Comput. 2020, 16 (12), 7255–7266.     (DOI 10.1021/acs.jctc.0c00833 ) ⭳ Bib
Uses TRAVIS for Aggr.
9 L. Sapir, D. Harries:
"Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea"
J. Chem. Theory Comput. 2020, 16 (5), 3335–3342.     (DOI 10.1021/acs.jctc.0c00120 ) ⭳ Bib
Uses TRAVIS for SDF.
8 G. I. Olgenblum, L. Sapir, D. Harries:
"Properties of Aqueous Trehalose Mixtures: Glass Transition and Hydrogen Bonding"
J. Chem. Theory Comput. 2020, 16 (2), 1249–1262.     (DOI 10.1021/acs.jctc.9b01071 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2019 —

7 M. Brehm, M. Thomas:
"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT"
J. Chem. Theory Comput. 2019, 15 (7), 3901–3905.     (DOI 10.1021/acs.jctc.9b00512 ) ⭳ Bib
Uses TRAVIS for Spec.
6 R. D. Remigio, T. Giovannini, M. Ambrosetti, C. Cappelli, L. Frediani:
"Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions"
J. Chem. Theory Comput. 2019, 15 (7), 4056–4068.     (DOI 10.1021/acs.jctc.9b00305 ) ⭳ Bib
Uses TRAVIS for RDF.

— 2018 —

5 B. Milovanović, M. Kojić, M. Petković, M. Etinski:
"New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics"
J. Chem. Theory Comput. 2018, 14 (5), 2621–2632.     (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Power, Spec.

— 2017 —

4 S. Luber:
"Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics"
J. Chem. Theory Comput. 2017, 13 (3), 1254–1262.     (DOI 10.1021/acs.jctc.6b00820 ) ⭳ Bib
Uses TRAVIS for Spec.
3 B. Doherty, X. Zhong, S. Gathiaka, B. Li, O. Acevedo:
"Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations"
J. Chem. Theory Comput. 2017, 13 (12), 6131–6145.     (DOI 10.1021/acs.jctc.7b00520 ) ⭳ Bib

— 2012 —

2 K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site:
"Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra"
J. Chem. Theory Comput. 2012, 8 (5), 1570–1579.     (DOI 10.1021/ct300152t ) ⭳ Bib
Uses TRAVIS for Power.

— 2011 —

1 P. J. di Dio, M. Brehm, B. Kirchner:
"Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)"
J. Chem. Theory Comput. 2011, 7 (10), 3035–3039.     (DOI 10.1021/ct2003385 ) ⭳ Bib
Uses TRAVIS for RDF.

— Author List —

Only showing results in journal “J. Chem. Theory Comput.”. Show all citations.

Go to Article List, go to Journal List.

46 different authors contributed to the 15 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
3(show)Brehm, M.
2(show)Harries, D.
2(show)Kirchner, B.
2(show)Sapir, L.
1(show)Acevedo, O.
1(show)Ambrosetti, M.
1(show)Avula, N. V. S.
1(show)Balasubramanian, S.
1(show)Barbatti, M.
1(show)Cappelli, C.
1(show)Crabb, E.
1(show)Delle Site, L.
1(show)di Dio, P. J.
1(show)Doherty, B.
1(show)Etinski, M.
1(show)France-Lanord, A.
1(show)Frediani, L.
1(show)Galimberti, D. R.
1(show)Gathiaka, S.
1(show)Goloviznina, K.
1(show)Gomes, M. F. C.
1(show)Gong, Z.
1(show)Grossman, J. C.
1(show)Iannuzzi, M.
1(show)Giovannini, T.
1(show)Karmakar, A.
1(show)Kojić, M.
1(show)Kumar, R.
1(show)Leverick, G.
1(show)Li, B.
1(show)Luber, S.
1(show)Malberg, F.
1(show)Milovanović, B.
1(show)Mukherjee, S.
1(show)Olgenblum, G. I.
1(show)Pádua, A. A. H.
1(show)Pauletti, M.
1(show)Petković, M.
1(show)Remigio, R. D.
1(show)Rybkin, V. V.
1(show)Sauer, J.
1(show)Shao-Horn, Y.
1(show)Stephens, R.
1(show)Thomas, M.
1(show)Wendler, K.
1(show)Zhong, X.

— Journal List —

Only showing results in journal “J. Chem. Theory Comput.”. Show all citations.

Go to Article List, go to Author List.

The 15 articles shown above were published in 1 different journals.

CitationsJournal Name
15(show)J. Chem. Theory Comput.