517 41 9433 6 26783 document 9433 CMMC-code.zip application/zip 5e75106607e4e3818c7545d9628bb8b6 MD5 248352 2018-07-31 09:42:57 https://researchdata.bath.ac.uk/517/1/CMMC-code.zip 517 1 1 application/zip other This folder contains all the source code and header files to compile our implementation of Contact Cluster Monte Carlo (CCMC). makeMC.sh is a bash script which will compile the executables. The associated phaseA/phaseF files identify specific geometric motifs in cobalt succinate MOF structures. The main code, however, is fully general. Further details are provided in the included README-code file. en public cc_gnu_gpl

CMMC-code.zip

code 9434 6 26786 document 9434 CMMC-InputsAndConfigExamples.zip application/zip 87124cc4480be5fcf463b98f5140fb36 MD5 74494 2018-07-31 09:45:31 https://researchdata.bath.ac.uk/517/2/CMMC-InputsAndConfigExamples.zip 517 2 2 application/zip other This folder contains some examples of inputs for the Contact Cluster Monte Carlo (CMMC) code. The included CIF file, containing 400 cobalt-oxygen octahedra and 80 succinate ligand units, is an example of structure input. The associated .bond file defines the bonding topology of the structure in the CIF file. The gen.mcfg and run.mcfg files are config files controlling execution. The .txt file contains potentials of mean force for cobalt succinates. See README for details. en public cc_by

CMMC-InputsAndConfigExamples.zip

data 9435 5 26789 document 9435 CMMC-Production.zip application/zip 6dae732d121659e1259d0248e9582e42 MD5 1080594088 2018-07-31 09:53:15 https://researchdata.bath.ac.uk/517/3/CMMC-Production.zip 517 3 3 application/zip other The subfolders contain the actual production inputs and outputs corresponding to simulations at ligand-poor compositions (labelled as A1F) which experimentally generate phase F, and ligand-rich compositions (labelled as A6F) which experimentally generate phase A. Each folder is numerically labelled according to the collective move probability (00, 05 or 09 for P=0, 0.5, 0.9) and the link probability (0.5 in all cases for these runs) with two independently seeded runs being labelled as -a and -b. en public cc_by

CMMC-Production.zip

data archive 4129 disk0/00/00/05/17 2020-07-23 12:52:18 2024-07-18 12:31:43 2020-07-23 12:52:18 data_collection show Wells Stephen S.A.Wells@bath.ac.uk 0000-0002-3920-3644 University of Bath FALSE Düren Tina T.Duren@bath.ac.uk 0000-0002-2774-9121 University of Bath TRUE dept_chem_eng Monte Carlo, collective move, cluster formation, MOF, Metal-organic framework, Formation and assembly 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. 2019-05-08 University of Bath public RightsHolder University of Bath European Research Council https://doi.org/10.13039/501100000781 648283 GROWMOF – Modelling of MOF Self-Assembly, Crystal Growth and Thin Film Formation The code was written in standard C++ on a Linux system. The data were produced by running the code with inputs provided on a Linux system. The outputs are provided as plain-text simulation output files: molecular structures in CIF format, and statistical reports of the number and size of molecular clusters. The simulation outputs were processed in plain text in order to extract data for input to spreadsheets. All work was conducted on a multiprocessor Linux desktop workstation. en 1 10.15125/BATH-00517 https://doi.org/10.1039/C9RA01504C pub open