This repository contains a Python library for a wrapper for the Zacros kinetic Monte Carlo (KMC) code, which can be found at http://zacros.org/. For users familiar with the Zacros software, our package offers ease-of-use as well as additional analysis functionality. Modified source files for Zacros are included which produce additional output files that are used by the wrapper.
- Documentation available at http://vlachosgroup.github.io/Zacros-Wrapper/
- Download or clone source code from the Github repository
- Run KMC simulations with parallel processing
- Rescale rate constants of fast, equilibrated reactions to accelerate simulation
- Perform parametric sensitivity analysis using the likelihood ratio method (currently unavailable due to changes needed to Zacros source files)
- Marcel Nunez (mpnunez28@gmail.com)
- Yifan Wang (wangyf@udel.edu)
- Taylor Robie
- Gerhard Wittreich, P.E.
- Atomic simualtion environment : Used to convert ab initio data to input parameters.
- pMuTT : Provides thermochemistry and kinetic parameters
- (optional) mpi4py : Used for MPI parallelization of multiple trajectories. User can also use trivial parallelism with gridengine submit script.
- Obtain modified Zacros 1.02 executable. See Separate page.
- Note: Due to copywrite concerns, these files have been removed.
- Add the Zacros-Wrapper repository to your PYTHONPATH environment variable.
- Configure input in demo file and run.