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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).


— Work Citing TRAVIS —

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

Go to Author List, go to Journal List.

23 citations match the query.  Show continuous list view.

— 2021 —

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.

— 2020 —

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.

— 2019 —

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.

— 2018 —

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.

— 2017 —

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.

— 2015 —

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.

11 different authors contributed to the 23 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
23(show)Mallik, B. S.
6(show)Reddy, T. D. N.
5(show)Biswas, S.
4(show)Biswas, A.
4(show)Kartha, T. R.
2(show)Dasari, S.
2(show)Priyadarsini, A.
1(show)Aashish, T.
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 23 articles shown above were published in 10 different journals.

CitationsJournal Name
5(show)J. Phys. Chem. B
4(show)J. Mol. Liq.
4(show)Phys. Chem. Chem. Phys.
2(show)J. Phys. Chem. A
2(show)J. Phys. Chem. C
2(show)RSC Adv.
1(show)ACS Omega
1(show)ChemistrySelect
1(show)Comput. Theor. Chem.
1(show)J. Chem. Eng. Data