@@ -41,6 +41,18 @@ interactions :cite:`ewald1921berechnung`. Finally, the
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:ref: `carbon-nanotube-label `, sets the LJ and Coulomb
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weighting factors for the interaction between neighboring atoms.
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+ .. admonition :: Note
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+ :class: non-title-info
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+
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+ With Coulomb interactions, additional rules
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+ apply to the ``pair_coeff `` command: (a) atom type values
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+ only matter for assignment of LJ potential parameters; (b) for Coulomb interactions,
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+ there are no parameters outside the cutoff, and when using a
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+ ``coul/long `` pair style, that cutoff can only be set globally
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+ for all atoms with the ``pair_style `` command; (c) for
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+ Coulomb interactions, only the per-atom charge and any
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+ ``special_bonds `` exclusions are relevant.
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+
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.. include :: ../shared/needhelp.rst
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Let us create a 3D simulation box of dimensions :math: `6 \times 3 \times 3 \; \text {nm}^3 `,
@@ -518,3 +530,13 @@ named **pull.lammpstrj**, which can be opened in OVITO or VMD.
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only the trajectory dump needs to be added. Alternatively, the
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``dump custom `` command can be combined with ``dump `` command to
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include element names in the dump file and simplify visualization.
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+
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+ .. admonition :: Note
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+ :class: non-title-info
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+
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+ Microstates collected during a simulation in the form of a trajectory
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+ can be analyzed within LAMMPS using the ``rerun `` command. This is
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+ particularly useful, for example, for computing properties not set up in
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+ the original simulation without having to run it again. A possible use of
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+ the ``rerun `` command is estimating the self-diffusion coefficient
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+ by using the ``compute msd `` command :cite: `frenkel2023understanding `.
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