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



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

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