chemical trajectory analyzer

We have hosted the application chemical trajectory analyzer in order to run this application in our online workstations with Wine or directly.

Quick description about chemical trajectory analyzer:

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.D�ntgen, M.-D.Przybylski-Freund, L.C.Kr�ger, 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.Kr�ger, W.A.Kopp, M.D�ntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960

M.D�ntgen, F.Schmalz, W.A.Kopp, L.C.Kr�ger, 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: