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 “Mallik, B. S.”. 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)

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

34	A. Biswas, B. S. Mallik: "Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes" J. Phys. Chem. B 2023, 127 (1), 236–248. (DOI 10.1021/acs.jpcb.2c04391 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, Aggr.
33	Dhananjay, B. S. Mallik: "Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide" J. Phys. Chem. B 2023, 127 (13), 2991–3000. (DOI 10.1021/acs.jpcb.2c07829 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, Aggr, MSD.
32	A. Biswas, B. S. Mallik: "Multiple Ensembles of the Hydrogen-Bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN-Probe" ChemPhysChem 2022, 23 (23), e202200497. (DOI 10.1002/cphc.202200497 ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF.
31	A. Biswas, B. S. Mallik: "Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths" J. Phys. Chem. B 2022, 126 (29), 5523–5533. (DOI 10.1021/acs.jpcb.2c03561 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, Domain.
30	A. Biswas, B. S. Mallik: "Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations" J. Phys. Chem. A 2022, 126 (31), 5134–5147. (DOI 10.1021/acs.jpca.2c03387 ) ⭳ Bib Uses TRAVIS for SDF, CDF, Aggr, MSD.
29	A. Biswas, B. S. Mallik: "Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics" J. Phys. Chem. B 2022, 126 (43), 8838–8850. (DOI 10.1021/acs.jpcb.2c04901 ) ⭳ Bib Uses TRAVIS for RDF, SDF, Aggr, MSD.
28	A. Biswas, B. S. Mallik: "Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide" Chem. Phys. 2022, 62, 111519. (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF.
27	A. Priyadarsini, B. S. Mallik: "Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation" ACS Omega 2021, 6 (12), 8356–8364. (DOI 10.1021/acsomega.1c00091 ) ⭳ Bib Uses TRAVIS for CDF.
26	T. D. N. Reddy, B. S. Mallik: "Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines" J. Phys. Chem. B 2021, 125 (21), 5587–5600. (DOI 10.1021/acs.jpcb.0c10658 ) ⭳ Bib Uses TRAVIS for SDF, Aggr.
25	A. Biswas, B. S. Mallik: "Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals" J. Phys. Chem. B 2021, 125 (25), 6994–7008. (DOI 10.1021/acs.jpcb.1c04960 ) ⭳ Bib Uses TRAVIS for CDF.
24	T. D. N. Reddy, B. S. Mallik: "Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes" J. Phys. Chem. B 2021, 125 (37), 10551–10561. (DOI 10.1021/acs.jpcb.1c05537 ) ⭳ Bib Uses TRAVIS for Aggr.
23	T. R. Kartha, B. S. Mallik: "Structure and Transport of Solvent Ligated Octahedral Mg-Ion in an Aqueous Battery Electrolyte" J. Chem. Eng. Data 2021, 66 (3), 1543–1554. (DOI 10.1021/acs.jced.1c00046 ) ⭳ Bib Uses TRAVIS for CDF.
22	A. Biswas, B. S. Mallik: "Conformational Dynamics of Aqueous Hydrogen Peroxide from First Principles Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 28286–28296. (DOI 10.1039/D0CP05451H ) ⭳ Bib Uses TRAVIS for SDF, CDF.
21	A. Priyadarsini, S. Dasari, B. S. Mallik: "Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study" J. Phys. Chem. A 2020, 124 (29), 6039–6049. (DOI 10.1021/acs.jpca.0c02909 ) ⭳ Bib Uses TRAVIS for RDF, CDF.
20	T. D. N. Reddy, B. S. Mallik: "Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (31), 6813–6824. (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, Aggr, MSD.
19	T. D. N. Reddy, B. S. Mallik: "Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study" J. Phys. Chem. B 2020, 124 (24), 4960–4974. (DOI 10.1021/acs.jpcb.0c01388 ) ⭳ Bib Uses TRAVIS for Aggr.
18	T. D. N. Reddy, B. S. Mallik: "Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size" RSC Adv. 2020, 10 (3), 1811–1827. (DOI 10.1039/C9RA09041J ) ⭳ Bib Uses TRAVIS for SDF, CDF, Aggr, Domain.
17	T. D. N. Reddy, B. S. Mallik: "Hydration Behavior of Protic Ionic Pair of Methyl Ammonium Formate: A Comparative Molecular Dynamics Simulation Study with Their Conjugate Neutral Forms" Comput. Theor. Chem. 2020, 1172, 112663. (DOI 10.1016/j.comptc.2019.112663 ) ⭳ Bib Uses TRAVIS for SDF, CDF.
16	A. Biswas, B. S. Mallik: "Distinctive Behavior and Two-Dimensional Vibrational Dynamics of Water Molecules inside Glycine Solvation Shell" RSC Adv. 2020, 10 (11), 6658–6670. (DOI 10.1039/C9RA10521B ) ⭳ Bib Uses TRAVIS for SDF, CDF.
15	T. D. N. Reddy, B. S. Mallik: "Heterogeneity in the Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis" Phys. Chem. Chem. Phys. 2020, 22 (6), 3466–3480. (DOI 10.1039/C9CP06796E ) ⭳ Bib Uses TRAVIS for SDF, CDF, Voro, Domain.
14	A. Biswas, B. S. Mallik: "Structure and Stretching Dynamics of Water Molecules around an Amphiphilic Amide from FPMD Simulations: A Case Study of N,N-Dimethylformamide" J. Mol. Liq. 2020, 302, 112524. (DOI 10.1016/j.molliq.2020.112524 ) ⭳ Bib Uses TRAVIS for SDF, CDF.
13	T. R. Kartha, B. S. Mallik: "Revisiting LiClO4 as an Electrolyte for Li-Ion Battery: Effect of Aggregation Behavior on Ion-Pairing Dynamics and Conductance" J. Mol. Liq. 2020, 302, 112536. (DOI 10.1016/j.molliq.2020.112536 ) ⭳ Bib Uses TRAVIS for SDF.
12	S. Biswas, B. S. Mallik: "Aqueous Hydroxyl Group as the Vibrational Probe to Access the Hydrophobicity of Amide Derivatives" J. Mol. Liq. 2020, 301, 112395. (DOI 10.1016/j.molliq.2019.112395 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF.
11	S. Biswas, B. S. Mallik: "Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate" J. Phys. Chem. B 2019, 123 (9), 2135–2146. (DOI 10.1021/acs.jpcb.9b00069 ) ⭳ Bib Uses TRAVIS for SDF.
10	T. Aashish, B. S. Mallik: "Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase" J. Phys. Chem. C 2019, 123 (41), 25015–25024. (DOI 10.1021/acs.jpcc.9b04160 ) ⭳ Bib Uses TRAVIS for SDF, SFac.
9	A. Biswas, A. Priyadarsini, B. S. Mallik: "Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation" J. Phys. Chem. B 2019, 123 (41), 8753–8766. (DOI 10.1021/acs.jpcb.9b05466 ) ⭳ Bib Uses TRAVIS for SDF, CDF.
8	R. Gupta, T. R. Kartha, B. S. Mallik: "Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations" ACS Omega 2019, 4 (22), 19556–19564. (DOI 10.1021/acsomega.9b01672 ) ⭳ Bib Uses TRAVIS for SDF.
7	S. Dasari, B. S. Mallik: "Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate" J. Phys. Chem. B 2018, 122 (42), 9738–9746. (DOI 10.1021/acs.jpcb.8b06372 ) ⭳ Bib Uses TRAVIS for SDF, CDF, SFac.
6	G. Kumar, T. R. Kartha, B. S. Mallik: "Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion" J. Phys. Chem. C 2018, 122 (46), 26315–26325. (DOI 10.1021/acs.jpcc.8b06581 ) ⭳ Bib Uses TRAVIS for SDF.
5	S. Biswas, B. S. Mallik: "Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform" Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922. (DOI 10.1039/C7CP00412E ) ⭳ Bib Uses TRAVIS for SDF, CDF.
4	T. D. N. Reddy, B. S. Mallik: "Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization" Phys. Chem. Chem. Phys. 2017, 19 (16), 10358–10370. (DOI 10.1039/C6CP08884H ) ⭳ Bib Uses TRAVIS for SDF.
3	S. Biswas, B. S. Mallik: "Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations" ChemistrySelect 2017, 2 (1), 74–83. (DOI 10.1002/slct.201601391 ) ⭳ Bib Uses TRAVIS for SDF, CDF.
2	D. N. R. Thummuru, B. S. Mallik: "Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids" J. Phys. Chem. A 2017, 121 (42), 8097–8107. (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib Uses TRAVIS for RDF, SDF.
1	S. Biswas, B. S. Mallik: "Aqueous Solvation of an Amide Molecule from First Principles Molecular Simulations: Structure, Hydrogen Bond Dynamics and Spectral Signature" J. Mol. Liq. 2015, 212, 941–946. (DOI 10.1016/j.molliq.2015.11.005 ) ⭳ Bib Uses TRAVIS for CDF.

— Author List —

Only showing results by author “Mallik, B. S.”. Show all citations.

Go to Article List, go to Journal List.

12 different authors contributed to the 34 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
34	(show)	Mallik, B. S.
11	(show)	Biswas, A.
8	(show)	Reddy, T. D. N.
5	(show)	Biswas, S.
4	(show)	Kartha, T. R.
3	(show)	Priyadarsini, A.
2	(show)	Dasari, S.
1	(show)	Aashish, T.
1	(show)	Dhananjay,
1	(show)	Gupta, R.
1	(show)	Kumar, G.
1	(show)	Thummuru, D. N. R.

— Journal List —

Only showing results by author “Mallik, B. S.”. Show all citations.

Go to Article List, go to Author List.

The 34 articles shown above were published in 12 different journals.

Citations		Journal Name
12	(show)	J. Phys. Chem. B
4	(show)	J. Mol. Liq.
4	(show)	Phys. Chem. Chem. Phys.
3	(show)	J. Phys. Chem. A
2	(show)	ACS Omega
2	(show)	J. Phys. Chem. C
2	(show)	RSC Adv.
1	(show)	Chem. Phys.
1	(show)	ChemPhysChem
1	(show)	ChemistrySelect
1	(show)	Comput. Theor. Chem.
1	(show)	J. Chem. Eng. Data

TRAVIS – Trajectory Analyzer and Visualizer

— Work Citing TRAVIS —

Only showing results by author “Mallik, B. S.”. 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)

... 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)

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

— Author List —

Only showing results by author “Mallik, B. S.”. Show all citations.

Go to Article List, go to Journal List.

— Journal List —

Only showing results by author “Mallik, B. S.”. Show all citations.

Go to Article List, go to Author List.