forked from lijiext/lammps
Updates to documentation: equation.
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\documentclass[12pt]{article}
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\begin{document}
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$$
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E=\sum_{i<j}\phi_{ij}(r_{ij})+\sum_{i}U_i(n_{i}),
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$$
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$$
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n_{i}=\sum_{j\ne i}\rho_j(r_{ij})+\sum_{\substack{j<k,\\j,k\neq i}}fi_{j}(r_{ij})f_{k}(r_{ik})g_{jk}[\cos(\theta_{jik})]
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$$
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\end{document}
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@ -23,7 +23,8 @@ pair_coeff * * Ti.meam.spline Ti Ti Ti :pre
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The {meam/spline} style computes pairwise interactions for metals
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using a variant of modified embedded-atom method (MEAM) potentials
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"(Lenosky)"_#Lenosky1. The total energy E is given by
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"(Lenosky)"_#Lenosky1. For a single species ("old-style") MEAM,
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the total energy E is given by
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:c,image(Eqs/pair_meam_spline.jpg)
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@ -31,6 +32,15 @@ where rho_i is the density at atom I, theta_jik is the angle between
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atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
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f, and g are represented by cubic splines.
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The {meam/spline} style also supports a new style multicomponent
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modified embedded-atom method (MEAM) potential, where the total energy
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E is given by
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:c,image(Eqs/pair_meam_spline_multicomponent.jpg)
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where the five functions Phi, U, rho, f, and g depend on the chemistry
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of the atoms in the interaction.
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The cutoffs and the coefficients for these spline functions are listed
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in a parameter file which is specified by the
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"pair_coeff"_pair_coeff.html command. Parameter files for different
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