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Chemical Trajectory Analyzer download for Linux

Free download Chemical Trajectory Analyzer Linux app to run online in Ubuntu online, Fedora online or Debian online

This is the Linux app named Chemical Trajectory Analyzer whose latest release can be downloaded as ChemTraYzer_2.1.zip. It can be run online in the free hosting provider OnWorks for workstations.

Download and run online this app named Chemical Trajectory Analyzer with OnWorks for free.

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Chemical Trajectory Analyzer


DESCRIPTION

ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1

M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 11 (2015), 2517-2524

L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960

M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355

Check the Wiki for bug reports and fixes.



Features

  • Processing of LAMMPS/ReaxFF trajectory simulations
  • Automated detection of reaction events
  • Evaluation of rate constants
  • Generation of reaction networks for later visualization


Audience

Science/Research, Engineering



Programming Language

Python


Categories

Chemistry, Molecular Mechanics

This is an application that can also be fetched from https://sourceforge.net/projects/chemtrayzer/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.


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