GitHub topics: reaction-mechanism
dadaoqiuzhi/RMD_Digging
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.
Language: MATLAB - Size: 20.8 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 38 - Forks: 9
itsmeuttu/Reaction-Mechanism
Complete note of Reaction Mechanism
Size: 21.7 MB - Last synced at: 2 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
hitarth64/ReactionEnergyDiagram
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
Language: Python - Size: 290 KB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0
basf/precomplex_generator
The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
Language: Python - Size: 778 KB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 4
