zadorlab / KinBot
Automated reaction pathway search for gas-phase molecules
☆52Updated this week
Alternatives and similar repositories for KinBot:
Users that are interested in KinBot are comparing it to the libraries listed below
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated last month
- ARC - Automatic Rate Calculator☆45Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆59Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated last week
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- ☆42Updated 2 years ago
- ☆30Updated this week
- Thermal and photochemical reaction path optimization and discovery☆62Updated 10 months ago
- ☆31Updated 2 months ago
- ☆67Updated this week
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆13Updated 11 months ago
- ☆37Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- On-the-fly calculation of Transport Properties☆24Updated last year
- GROMACS input files☆19Updated last year
- an automatic reaction network generator for reactive molecular dynamics simulation☆85Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- VMD plugin for manipulating topology information☆36Updated 2 months ago
- A collection of Python codes to calculate physical properties from molecular dynamics simulations.☆14Updated 6 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆42Updated 4 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated this week