Supplementary data for "Molecular-scale thermally activated fractures in methane hydrates: A molecular dynamics study"

<p>In this dataset you can find</p> <p>- a data sample that can be used to confirm the plots in the paper. This can be found in the folder &quot;data_sample&quot;. Each folder inside &quot;data_sample&quot; is one simulation. It contains the thermodynamic output from the simulation (log.lammps), and the input script (mw_hydrate_pennycrack.in) and input data (s1_unit_cell_mw.data and water_methane_hydrate.sw) that enables rerunning the simulation using LAMMPS.</p> <p>- A custom LAMMPS region, region_ellipsoid. This has to be compiled into LAMMPS in order to create the systems that we simulate.</p> <p>- A python script, plot_data.py, that shows how to extract the relevant data from the lammps log files, which enables the partial reproduction of figure 3 in the paper. See instructions below for requirements to use this script.</p> <p>&nbsp;</p> <p>&quot;region_ellipsoid&quot; and &quot;data_sample&quot; are in zip containers. In order to use them, please unzip them and leave the resulting folders in the same directory as this README file.</p> <p>&nbsp;</p> <p>Installation instructions to make &quot;plot_data.py&quot; work (assuming you already have numpy and matplotlib):</p> <p>&gt; pip3 install git+https://github.com/henriasv/regex-file-collector.git</p> <p>&gt; pip3 install git+https://github.com/henriasv/lammps-logfile.git</p> <p>&nbsp;</p> <p>If this does not work, please contact Henrik Andersen Sveinsson, henriasv@fys.uio.no</p>