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lammps-tutorials.tex

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@@ -490,11 +490,6 @@ \subsubsection{My first input}
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minimal atom style; other atom styles allow to associate more properties
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with atoms like charges, bonds, molecule IDs and much more. The choice
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of atom style is generally determined by the model being simulated.
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Using a different atom style is possible for as long as it is a superset
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of the atom style with the required properties. For example, it would
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be possible to use atom style ``charge'' instead of ``atomic''. It will
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not affect the simulation, only it requires more memory to store the
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(otherwise unused) per-atom properties.
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The last line, \textit{boundary p p p}, indicates that periodic boundary
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conditions will be used along all three directions of space (the 3
@@ -604,19 +599,14 @@ \subsubsection{My first input}
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the depth of the potential well that sets the interaction strength, and
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$\sigma_{ij}$ represents the distance where the potential energy of the
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LJ potential is zero. Here, the indexes \textit{ij} refer to pairs of
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particle types \textit{i} and \textit{j}. The minimum of the LJ
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potential in this formulation is at
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$\bar{\sigma} = 2^{\frac{1}{6}}\sigma$. Sometimes people use an
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alternate formulation of the LJ potential which uses $\bar{\sigma}$,
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i.e.~the minimum of the potential. By substituting
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$\sigma = \frac{\bar{\sigma}}{2^{\frac{1}{6}}}$ in the formulation above
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we get the alternate but equivalent expression:
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particle types \textit{i} and \textit{j}. Sometimes the LJ potential is
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formulated using the minimum of the potential
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$\bar{\sigma} = 2^{\frac{1}{6}}\sigma$:
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$$E_{ij} (r) = \epsilon_{ij} \left[ \left( \dfrac{\bar{\sigma}_{ij}}{r} \right)^{12}
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- 2\left( \dfrac{\bar{\sigma}_{ij}}{r} \right)^{6} \right], ~
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\text{for} ~ r < r_c.$$ LAMMPS can run simulations for both formulations
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with the same \textit{lj/cut} pair style, only the parameters for $\bar{\sigma}$
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of the second formulation must be divided by $2^{\frac{1}{6}}$ to get the $\sigma$
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needed for the first formulation for the LJ potential.
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- 2\left( \dfrac{\bar{\sigma}_{ij}}{r} \right)^{6} \right], ~
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\text{for} ~ r < r_c.$$
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This is the \emph{same} potential, only the $\sigma$ parameters must
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be converted through dividing by $2^{\frac{1}{6}}$.
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The fourth line, \textit{pair\_coeff 1 1 1.0 1.0}, sets the
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Lennard-Jones coefficients for the interactions between pairs of atoms
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current system using the \textit{Image Viewer} window. The image viewer
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works by telling LAMMPS to render an image of the current system using
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its own render library through the \textit{dump image} command. The
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resulting is read in and displayed. The various buttons can be used to
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change what is shown and how it is rendered. The image of figure
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\ref{fig:LJ} was created this way. This will always create an image of
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the currently active state of the system. Save the image for later
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comparisons.
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resulting image is read in and displayed. The various buttons can be
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used to change what is shown and how it is rendered. The image of
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figure \ref{fig:LJ} was created this way. This will always create an
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image of the currently active state of the system. Save the image for
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later comparisons.
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\paragraph{Energy minimization}
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Now replace the \textit{run} command with the \textit{minimize} command

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