Monte Carlo code, input files, and simulation outputs for contact-based collective move simulations of MOF formations (cobalt succinate)

Dataset

Description

A C++ implementation of a molecular Monte Carlo simulation with a contact-based collective move algorithm (CCMC: Contact Cluster Monte Carlo). This simulation features periodic boundary conditions. Interaction energies are defined by two-body distance/energy potentials of mean force, suitable for implicit-solvent simulations.

Input files are provided for simulations of assembly in the cobalt succinate system.

Inputs and outputs of production runs are provided, as these are the full datasets underlying our paper reporting the CCMC method and initial results.
Date made available8 May 2019
PublisherUniversity of Bath

Research Output

Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

Wells, S. A., Cessford, N. F., Seaton, N. A. & Düren, T., 8 May 2019, In : RSC Advances. 9, 25, p. 14382-14390 9 p.

Research output: Contribution to journalArticle

Open Access

Projects

  • Cite this

    Wells, S. (Creator), Düren, T. (Creator) (8 May 2019). Monte Carlo code, input files, and simulation outputs for contact-based collective move simulations of MOF formations (cobalt succinate). University of Bath. 10.15125/BATH-00517