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pair_charmm.tex
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Fri, Oct 11, 00:21
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rLAMMPS lammps
pair_charmm.tex
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\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
E & = & LJ(r) \qquad \qquad \qquad r < r_{\rm in} \\
& = & S(r) * LJ(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\
& = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\
E & = & C(r) \qquad \qquad \qquad r < r_{\rm in} \\
& = & S(r) * C(r) \qquad \qquad r_{\rm in} < r < r_{\rm out} \\
& = & 0 \qquad \qquad \qquad \qquad r > r_{\rm out} \\
LJ(r) & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
\left(\frac{\sigma}{r}\right)^6 \right] \\
C(r) & = & \frac{C q_i q_j}{ \epsilon r} \\
S(r) & = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2
\left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]}
{ \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 }
\end{eqnarray*}
\end{document}
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