Replicate Tables 5,6 in GCPM Table

Data source is

• From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model, Patrice Paricaud; Milan Předota; Ariel A. Chialvo; Peter T. Cummings, J. Chem. Phys. 122, 244511 (2005)

Simulation Details

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1. Simulations are run under NVT ensemble at job statepoint Temperature and density with 256 molecules of GCPM water.
2. Initial frames are subset.lammps, which is a subset of the molecules from init.lammps, set to the correct box dimensions and number of particles.
3. Water self-diffusivity is calculated using the Nernst-Einstein shifting window method, with a window size of 500ps, over a proudction trajectory of 1 ns. Data is stored in signac_job_document.json as ["Diffusion"] and plots of msd as msd_plot.png

Setup

1. Install the conda environment using the provide environment-gcpm.yml file.
2. This is a Signac Row project. To check the project status, run $ row show status
3. All runnable actions can be found in workflow.toml