Reaction Network Monte Carlo (RNMC) is a collection of programs for Monte Carlo simulation of statistical mechanical systems heavily inspired by SPPARKS. RNMC is designed to run large numbers of simulations of a fixed system in parallel. The project currently consists of four parts:

• core : Core code shared by all simulators, for example IO, threading logic, and model independent simulation logic.
• GMC : Implementation of Gillespie's next reaction simulator. GMC is able to run simulations of reaction networks with hundreds of millions of reactions, even when the number of species is small.
• NPMC : A 3D statistical field theory simulator which supports one and two site interactions. Useful for simulating nano particles.
• LGMC : A simulator that can include a static or dynamic lattice region and a homogeneous region and allows electrochemical as well as chemical reactions. Suitable for multi-phase simulations (e.g., heterogeneous catalysis, electrochemical plating or stripping).

Examples of research projects using RNMC:

• Spotte-Smith, Kam, et al., ACS Energy Lett. 7(4), 1446–1453 (2022). DOI: 10.1021/acsenergylett.2c00517
• Barter, Spotte-Smith, et al., Dig. Disc. 2, 123-137 (2023). DOI: 10.1039/D2DD00117A
• Spotte-Smith et al., J. Am. Chem. Soc. 145(2), 12181–12192 (2023). DOI: 10.1021/jacs.3c02222
• Xia et al., Nano Lett. 23(23), 11129–11136 (2023). DOI: 10.1021/acs.nanolett.3c03568

Documentation

The complete documentation for RNMC can be found here. This includes a guide to installation, setting up simulations, testing, and more.

Dependencies

RNMC depends on GSL for pseudo random number generation and sqlite for the database interfaces.