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added water simulation details
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simongravelle committed Jan 4, 2024
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The system is a bulk liquid water.
The system is a bulk liquid water with a number :math:`N` of water molecules,
where :math:`N` was varied from 25 to 4000. The simulation box was cubic,
with equilibrium dimensions ranging from :math:`(0.9\,\text{nm})^3`
to :math:`(4.9\,\text{nm})^3`. The trajectory was recorded
during a :math:`8\,\text{ns}` production run performed with
the open source codes LAMMPS (for the smallest systems) and GROMACS (for the largest systems).
Simulations were performed in the NPT ensemble using a timestep of :math:`2\,\text{fs}`.
The imposed was temperature :math:`T = 300\,^\circ\text{K}`, and the pressure
:math:`p = 1\,\text{atm}`. The positions of the atoms were recorded in the *prod.xtc* file
every :math:`\Delta t`, with :math:`\Delta t` ranging from :math:`0.2\,\text{ps}` to :math:`32\,\text{ps}`.

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