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 “Brehm, M.”. Show all citations.

Go to Author List, go to Journal List.

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

46 J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler:
"Lactate-based Ionic Liquids as Chiral Solvents for Cellulose"
J. Polym. Sci. 2023, 61 (5), 372–384.     (DOI 10.1002/pol.20220687 ) ⭳ Bib
Uses TRAVIS for Sankey.
45 E. Roos, D. Sebastiani, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc]/Water Mixtures"
Phys. Chem. Chem. Phys. 2023, 25 (12), 8755–8766.     (DOI 10.1039/D2CP05636D ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Sankey, CMat.
44 M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole"
J. Phys. Chem. Lett. 2023, 14 (20), 4775–4785.     (DOI 10.1021/acs.jpclett.3c00595 ) ⭳ Bib
Uses TRAVIS for CDF.
43 Y. Yang, J. Cheramy, M. Brehm, Y. Xu:
"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations"
ChemPhysChem 2022, 23 (11), e202200161.     (DOI 10.1002/cphc.202200161 ) ⭳ Bib
Uses TRAVIS for Spec.
42 T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner:
"Cluster Analysis in Liquids: A Novel Tool in Travis"
J. Chem. Inf. Model. 2022, 62 (22), 5634–5644.     (DOI 10.1021/acs.jcim.2c01244 ) ⭳ Bib
Uses TRAVIS for RDF.
41 R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. T. Lam:
"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt"
JACS Au 2022, 2 (12), 2693–2702.     (DOI 10.1021/jacsau.2c00526 ) ⭳ Bib
Uses TRAVIS for Spec.
40 M. Brehm, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875.     (DOI 10.3390/molecules26071875 ) ⭳ Bib
Uses TRAVIS for Voro.
39 A. Triolo, M. E. D. Pietro, A. Mele, F. Lo Celso, M. Brehm, V. D. Lisio, A. Martinelli, P. Chater, O. Russina:
"Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154 (24), 244501.     (DOI 10.1063/5.0054048 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Sankey.
38 E. Roos, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures"
Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253.     (DOI 10.1039/D0CP04537C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD.
37 A. Triolo, F. Lo Celso, M. Brehm, V. D. Lisio, O. Russina:
"Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization"
J. Mol. Liq. 2021, 156, 115750.     (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac.
36 M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate"
J. Phys. Chem. A 2021, 125 (9), 1845–1859.     (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib
35 M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
34 J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger:
"Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water"
J. Phys. Chem. B 2020, 124 (39), 8601–8609.     (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib
33 M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler:
"Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions"
Molecules 2020, 25 (15), 3539.     (DOI 10.3390/molecules25153539 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Sankey.
32 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.
31 L. K. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra:
"From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth"
Nanoscale 2020, 12 (6), 3834–3845.     (DOI 10.1039/C9NR06592J ) ⭳ Bib
30 M. Brehm, M. Pulst, J. Kressler, D. Sebastiani:
"Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents"
J. Phys. Chem. B 2019, 123 (18), 3994–4003.     (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib
29 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.
28 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.
27 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.
26 S. A. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect"
Sci. Rep. 2018, 8 (1), 13626.     (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD, RDyn.
25 U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl]/Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20 (47), 29591–29600.     (DOI 10.1039/C8CP04912B ) ⭳ Bib
24 M. Brehm, M. Thomas:
"An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data"
J. Chem. Inf. Model. 2018, 58 (10), 2092–2107.     (DOI 10.1021/acs.jcim.8b00501 ) ⭳ Bib
23 C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (12), 445.     (DOI 10.3390/polym9090445 ) ⭳ Bib
Uses TRAVIS for RDF.
22 M. Brehm, M. Thomas:
"Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414.     (DOI 10.1021/acs.jpclett.7b01616 ) ⭳ Bib
Uses TRAVIS for Spec.
21 M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD, Order.
20 M. Thomas, M. Brehm, B. Kirchner:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17 (5), 3207–3213.     (DOI 10.1039/C4CP05272B ) ⭳ Bib
Uses TRAVIS for Spec.
19 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
18 M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain.
17 M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner:
"How Can a Carbene be Active in an Ionic Liquid?"
Chem. Eur. J 2014, 20 (6), 1622–1629.     (DOI 10.1002/chem.201303329 ) ⭳ Bib
16 S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner:
"Understanding Ionic Liquids from Theoretical Methods"
J. Mol. Liq. 2014, 192, 71–76.     (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib
15 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.
14 A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner:
"A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures"
Top. Curr. Chem. 2014, 351, 149–187.     (DOI 10.1007/128_2013_485 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.
13 F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15 (42), 18424.     (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, Power.
12 M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner:
"Computing Vibrational Spectra from ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2013, 15 (18), 6608.     (DOI 10.1039/c3cp44302g ) ⭳ Bib
Uses TRAVIS for Power, Spec.
11 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-methylimidazolium Acetate/Water Mixtures – Part 2"
Z. Phys. Chem. 2013, 227 (2-3), 177–204.     (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib
10 O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner:
"Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?"
J. Phys. Chem. B 2013, 117 (19), 5898–5907.     (DOI 10.1021/jp4004399 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro.
9 M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (38), 13204.     (DOI 10.1039/c2cp41926b ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, 3D CDF, MSD, Power.
8 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-methylimidazolium Acetate–Water Mixtures—Part 1"
Phys. Chem. Chem. Phys. 2012, 14 (15), 5030.     (DOI 10.1039/c2cp23983c ) ⭳ Bib
7 M. Brehm:
"Simulationen Auswerten"
Nachr. Chem. 2012, 60 (5), 552–554.     (DOI 10.1002/nadc.201290198 ) ⭳ Bib
6 A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner:
"Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate"
ChemPhysChem 2012, 13 (7), 1845–1853.     (DOI 10.1002/cphc.201100917 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Power.
5 M. Brehm, B. Kirchner:
"Travis ‒ A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories"
J. Cheminf. 2012, 4 (S1), F1.     (DOI 10.1186/1758-2946-4-S1-F1 ) ⭳ Bib
4 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.
3 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.
2 M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner:
"How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (51), 15280–15288.     (DOI 10.1021/jp206974h ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr.
1 M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner:
"Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (4), 693–702.     (DOI 10.1021/jp109612k ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, RDyn.

— Author List —

Only showing results by author “Brehm, M.”. Show all citations.

Go to Article List, go to Journal List.

90 different authors contributed to the 46 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
46(show)Brehm, M.
22(show)Kirchner, B.
11(show)Sebastiani, D.
11(show)Thomas, M.
8(show)Hollóczki, O.
7(show)Pensado, A. S.
6(show)Stark, A.
5(show)Weber, H.
4(show)Malberg, F.
3(show)Brüssel, M.
3(show)Kohagen, M.
3(show)Kressler, J.
3(show)Roos, E.
3(show)Russina, O.
3(show)Triolo, A.
3(show)Weiß, M.
2(show)Codescu, M.-A.
2(show)Hinderberger, D.
2(show)Gehrke, S.
2(show)Kornilov, O.
2(show)Lisio, V. D.
2(show)Lehmann, S. B. C.
2(show)Lo Celso, F.
2(show)Nibbering, E. T. J.
2(show)Pulst, M.
2(show)Radicke, J.
2(show)Schöppke, M.
2(show)Thar, J.
1(show)Alizadeh, V.
1(show)Banerjee, S.
1(show)Blasius, J.
1(show)Bryantsev, V.
1(show)Cerajewski, U.
1(show)Chahal, R.
1(show)Chater, P.
1(show)Chaumont, A.
1(show)Cheramy, J.
1(show)Clark, R.
1(show)Cybik, R.
1(show)Delle Site, L.
1(show)di Dio, P. J.
1(show)Fligg, R.
1(show)Friedrich, J.
1(show)Frömbgen, T.
1(show)Golze, D.
1(show)Hammer, R.
1(show)Hunold, J.
1(show)Iacob, C.
1(show)Eisermann, J.
1(show)Firaha, D. S.
1(show)Henkel, S.
1(show)Giernoth, R.
1(show)Kärger, J.
1(show)Kelemen, Z.
1(show)Kremer, F.
1(show)Kunze, T.
1(show)Lam, S. T.
1(show)Lingscheid, Y.
1(show)Luzar, A.
1(show)Macchiagodena, M.
1(show)Martinelli, A.
1(show)Mele, A.
1(show)Müller-Plathe, F.
1(show)Naumov, S.
1(show)Nyulászi, L.
1(show)Pasinszki, T.
1(show)Peschel, C.
1(show)Pietro, M. E. D.
1(show)Pylaeva, S. A.
1(show)Ramzan, M.
1(show)Roos, A. H.
1(show)Roy, S.
1(show)Saddiq, G.
1(show)Sangoro, J.
1(show)Scarbath-Evers, L. K.
1(show)Shaabani, F.
1(show)Seitsonen, A. P.
1(show)Träger, J.
1(show)Valiullin, R.
1(show)Vöhringer, P.
1(show)von Domaros, M.
1(show)Watermann, T.
1(show)Welton, T.
1(show)Wendler, K.
1(show)Widdra, W.
1(show)Wild, M.
1(show)Xu, Y.
1(show)Yang, Y.
1(show)Zahn, S.
1(show)Zhao, W.

— Journal List —

Only showing results by author “Brehm, M.”. Show all citations.

Go to Article List, go to Author List.

The 46 articles shown above were published in 20 different journals.

CitationsJournal Name
8(show)Phys. Chem. Chem. Phys.
6(show)J. Phys. Chem. B
4(show)J. Chem. Phys.
3(show)J. Chem. Theory Comput.
2(show)J. Chem. Inf. Model.
2(show)J. Mol. Liq.
2(show)J. Phys. Chem. Lett.
1(show)Chem. Eur. J
1(show)Faraday Discuss.
1(show)J. Cheminf.
1(show)J. Phys. Chem. A
1(show)J. Polym. Sci.
1(show)JACS Au
1(show)Sci. Rep.
1(show)Top. Curr. Chem.
1(show)Z. Phys. Chem.