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Introduction

MKMCXX 3 is the current production branch of MKMCXX.

This manual describes the modern MKX-based workflow for defining a kinetic model, configuring simulations, and reading the resulting output.

Overview

At the highest level, the workflow is simple:

  1. write an MKX input file
  2. define the simulation setup
  3. run the simulation
  4. inspect the results

Input File

The input file describes the model itself:

  • the components in the system
  • the elementary reaction steps
  • the simulation settings
  • the output settings

Simulation Setup

The simulation setup determines how the model is solved. This includes the solver, temperature conditions, and optional analyses such as reaction orders or degree of rate control.

Simulation

MKMCXX evaluates the reaction network using the selected simulation mode and solver configuration.

Results

After the simulation has completed, MKMCXX writes structured results to disk in the configured output formats.

Next Steps