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.
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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
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.