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docs/sphinx/source/tutorial4/tutorial.rst

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@@ -44,7 +44,7 @@ of ``lj/cut/tip4p/long`` instead of ``lj/cut/coul/long``, and ``pppm/tip4p``
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instead of ``pppm``. When using ``lj/cut/tip4p/long`` and ``pppm/tip4p``,
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the interactions resemble the conventional Lennard-Jones and Coulomb interactions,
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except that they are specifically designed for the four-point water model. As a result,
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LAMMPS automatically creates a four-point water molecule, assigning type O
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LAMMPS automatically adds the fourth point to the water molecules, assigning type O
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atoms as oxygen and type H atoms as hydrogen. The fourth massless atom (M) of the
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TIP4P water molecule does not have to be defined explicitly, and the value of
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:math:`0.1546\,\text{Å}` corresponds to the O-M distance of the
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velocity walltop set 2e-4 NULL NULL
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The ``setforce`` commands cancel the forces on ``walltop`` and
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``wallbot``. As a result, the atoms in these two groups will not
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experience any forces from the rest of the system. Consequently, in the absence of
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``wallbot`` in the :math:`x` direction. As a result, the atoms in these two groups will not
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experience any forces along :math:`x` from the rest of the system. Consequently, in the absence of
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external forces, these atoms will conserve the initial velocities imposed by the
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two ``velocity`` commands.
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docs/sphinx/source/tutorial6/tutorial.rst

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@@ -218,7 +218,7 @@ classical textbooks like Ref. :cite:`frenkel2023understanding`.
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Using hydrid potentials
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-----------------------
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The first particularly of our system is that it combines water and
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The first peculiarity of our system is that it combines water and
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silica, which necessitates the use of two force fields: Vashishta (for
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:math:`\text{SiO}_2`), and TIP4P (for water). Here, the TIP4P/2005 model is
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employed for the water :cite:`abascal2005general`.

docs/sphinx/source/tutorial7/tutorial.rst

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Add FIGURE US-system-biased Snapshot of the system simulated during the umbrella sampling
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step of \hyperref[umbrella-sampling-label]{Tutorial 7}, showing type-1 atoms
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in cyan and the type-2 atom in red. Only the type-2 atom explores the central part of the box,
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``mymes``, due to the additional biasing potential :math:`V`. Parmaeters are
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``mymes``, due to the additional biasing potential :math:`V`. Parameters are
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:math:`U_0 = 2.38~\text{kcal/mol}`, :math:`\delta = 1.0~\text{Å}`, and :math:`x_0 = 10~\text{Å}`.
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Now, we create a loop with 15 steps and progressively move the center of the
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bias potential by increments of 0.4 nm. Add the following lines to **umbrella-sampling.lmp**:
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.. code-block:: lammps
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variable a loop 25
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variable a loop 15
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label loop
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variable xdes equal 4*${a}-32
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docs/sphinx/source/tutorial8/figures/mixing.ipynb

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docs/sphinx/source/tutorial8/tutorial.rst

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@@ -122,7 +122,7 @@ For visualization purposes, the atoms from the CNT ``group`` is moved
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to the center of the box using ``fix recenter``.
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As the time progresses, the system density,
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:math:`\rho`, gradually converges toward the target value
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of :math:`0.8`\,g/cm:math:`^3`.
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of :math:`0.9`\,g/cm:math:`^3`.
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Meanwhile, the total energy of the system initially evolves rapidly, reflecting the
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densification process, and then eventually stabilizes.
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